| Identification | More | [Name]
Benzyl mercaptan | [CAS]
100-53-8 | [Synonyms]
ALPHA-TOLUENETHIOL
ALPHA-TOLYL MERCAPTAN
A-TOLUENETHIOL
Benzenemethanethiol
BENZYL MERCAPTAN
FEMA 2147
THIOBENZYL ALCOHOL
toluene-a-thiol
TOLUENETHIOL
(Mercaptomethyl)benzene
alpha-mercapto-toluen
alpha-Mercaptotoluene
alpha-Toluolthiol
Benzylhydrosulfide
Benzylthiol
mercaptanbenzylique
Methanethiol, phenyl-
phenyl-methanethio
Phenylmethanethiol
Phenylmethyl mercaptan | [EINECS(EC#)]
202-862-5 | [Molecular Formula]
C7H8S | [MDL Number]
MFCD00004867 | [Molecular Weight]
124.2 | [MOL File]
100-53-8.mol |
| Chemical Properties | Back Directory | [Appearance]
Cream to white, moist crystals; musty
odor. Insoluble in water; soluble in alcohol
or ether. There are three isomers with different
boiling points. | [Melting point ]
-29 °C | [Boiling point ]
194-195 °C (lit.) | [density ]
1.058 g/mL at 25 °C(lit.)
| [vapor density ]
>4 (vs air)
| [FEMA ]
2147 | [refractive index ]
n20/D 1.575(lit.)
| [Fp ]
158 °F
| [storage temp. ]
2-8°C | [solubility ]
Chloroform (Slightly), Methanol (Slightly) | [form ]
Liquid | [pka]
9.43(at 25℃) | [color ]
Clear colorless to light yellow | [Odor]
at 0.10 % in propylene glycol. sharp alliaceous onion sulfurous garlic horseradish mint coffee | [Stability:]
Stable. Combustible. | [biological source]
synthetic | [explosive limit]
1%(V) | [Odor Type]
alliaceous | [Water Solubility ]
Not miscible or difficult to mix in water. | [Sensitive ]
Air Sensitive | [JECFA Number]
526 | [Merck ]
14,9322 | [BRN ]
605864 | [Henry's Law Constant]
4.7×10-2 mol/(m3Pa) at 25℃, HSDB (2015) | [Major Application]
flavors and fragrances | [InChI]
1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 | [InChIKey]
UENWRTRMUIOCKN-UHFFFAOYSA-N | [SMILES]
SCc1ccccc1 | [LogP]
2.48 | [Uses]
Intermediate, bacteriostat. | [CAS DataBase Reference]
100-53-8(CAS DataBase Reference) | [NIST Chemistry Reference]
Benzenemethanethiol(100-53-8) | [EPA Substance Registry System]
100-53-8(EPA Substance) |
| Safety Data | Back Directory | [Symbol(GHS) ]
 
GHS06,GHS09 | [Signal word ]
Danger | [Hazard statements ]
H302-H330-H410 | [Precautionary statements ]
P260-P264-P270-P273-P301+P312-P304+P340+P310 | [Hazard Codes ]
T,N | [Risk Statements ]
R22:Harmful if swallowed.
R23:Toxic by inhalation.
R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . | [Safety Statements ]
S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S60:This material and/or its container must be disposed of as hazardous waste . | [RIDADR ]
2810 | [WGK Germany ]
3
| [RTECS ]
XT8650000
| [F ]
10-13-23 | [Hazard Note ]
Harmful/Lachrymator | [TSCA ]
Yes | [HazardClass ]
6.1 | [PackingGroup ]
III | [HS Code ]
29309090 | [Storage Class]
6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials | [Hazard Classifications]
Acute Tox. 2 Inhalation
Acute Tox. 4 Oral
Aquatic Acute 1
Aquatic Chronic 1 | [Safety Profile]
Poison by inhalation
and intraperitoneal routes. Moderately toxic
by ingestion. An eye irritant. Questionable
carcinogen with experimental tumorigenic
data. Flammable when exposed to heat or
flame. Can react vigorously with oxidizing
materials. To fight fire, use foam, CO2, dry
chemical, water spray, mist, fog. When
heated to decomposition and on contact
with acid or acid fumes it emits highly toxic
fumes of SOx. See also SULFIDES and
MERCAPTANS. | [Hazardous Substances Data]
100-53-8(Hazardous Substances Data) |
| Questions And Answer | Back Directory | [Description]
Benzyl mercaptan (C6H5CH2SH) is a kind of organosulfur compound. It is a commonly used alkaylthiol in the laboratory and is a naturally occurring compound. It has been found in boxwood and boost the smoky aroma in some kinds of wines. It is also naturally existed in coffee. It can be used as source of thiol functional group during the organic synthesis. In addition, it can also used as an odorant, synthetic flavor and as a bacteriostatic reagent. It is manufactured by the reaction of benzyl chloride and sodium hydrosulfide.
|
| Hazard Information | Back Directory | [Chemical Properties]
Benzyl mercaptan has repulsive, garlic-like odor. It oxidizes in air to dibenzyl disulfide. | [Chemical Properties]
Cream to white, moist crystals; musty
odor. Insoluble in water; soluble in alcohol
or ether. There are three isomers with different
boiling points. | [Occurrence]
Reported found in coffee. | [Definition]
ChEBI: Benzyl thiol is a thiol that is toluene in which one of the methyl hydrogens has been replaced by a sulfanyl group. It has a role as a plant metabolite. It is a thiol and a member of benzenes. It derives from a hydride of a toluene. | [Preparation]
From benzyl chloride and potassium hydrosulfide. | [Aroma threshold values]
Detection: 0.19 to 2.6 ppb. | [Taste threshold values]
Taste characteristics at 15 ppm: leek, horseradish, cabbage, green, tomato and coffee. | [Synthesis Reference(s)]
Canadian Journal of Chemistry, 53, p. 1480, 1975 DOI: 10.1139/v75-205
Synthesis, p. 498, 1984 DOI: 10.1055/s-1984-30880 | [Hazard]
Skin irritant. | [Purification Methods]
Purify benzyl mercaptan via the mercury salt [see Kern J Am Chem Soc 75 1865 1953], which crystallises from *benzene as needles (m 121o), and then dissolve it in CHCl3. Pass H2S gas through the solution to regenerate the mercaptan. The HgS that precipitates is filtered off and washed thoroughly with CHCl3. The filtrate and washings are evaporated to remove CHCl3; then the residue is fractionally distilled under reduced pressure [Mackle & McClean, Trans Faraday Soc 58 895 1962]. [Beilstein 6 IV 2632.] |
|
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