| Identification | More | [Name]
4-CHLOROPHENYL ISOTHIOCYANATE | [CAS]
2131-55-7 | [Synonyms]
1-CHLORO-4-ISOTHIOCYANATO-BENZENE
4-CHLOROPHENYL ISOTHIOCYANATE
AKOS BBS-00004437
ISOTHIOCYANIC ACID 4-CHLOROPHENYL ESTER
P-CHLOROPHENYL ISOTHIOCYANATE
4-Chlor-phenyl-isothiocyanat
Benzene, 1-chloro-4-isothiocyanato-
Isothiocyanic acid, p-chlorophenyl ester
isothiocyanicacid,p-chlorophenylester
4-Chlorophenyl #niso-thiocyanate
ISOTHIOCYANIC ACID 4-CHLOROPHENYL ESTER 95+%
4-Chloroisothiocyanatobenzene
Sch-20350 | [EINECS(EC#)]
218-358-3 | [Molecular Formula]
C7H4ClNS | [MDL Number]
MFCD00004810 | [Molecular Weight]
169.63 | [MOL File]
2131-55-7.mol |
| Chemical Properties | Back Directory | [Appearance]
light yellow crystalline mass | [Melting point ]
42-44 °C(lit.)
| [Boiling point ]
135-136 °C24 mm Hg(lit.)
| [density ]
1.3181 (rough estimate) | [refractive index ]
1.6100 (estimate) | [Fp ]
110 °C
| [storage temp. ]
Refrigerator (+4°C) | [form ]
powder to crystal | [color ]
White to Light yellow | [Sensitive ]
Moisture Sensitive | [BRN ]
471610 | [InChI]
InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H | [InChIKey]
MZZVFXMTZTVUFO-UHFFFAOYSA-N | [SMILES]
C1(Cl)=CC=C(N=C=S)C=C1 | [CAS DataBase Reference]
2131-55-7(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
T | [Risk Statements ]
R23/24:Toxic by inhalation and in contact with skin .
R36/37/38:Irritating to eyes, respiratory system and skin .
R42:May cause sensitization by inhalation. | [Safety Statements ]
S22:Do not breathe dust .
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) . | [RIDADR ]
UN 2206 6.1/PG 2
| [WGK Germany ]
3
| [RTECS ]
NX8473000
| [F ]
10-21-19 | [HazardClass ]
8 | [PackingGroup ]
III | [HS Code ]
29309090 | [Storage Class]
6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects | [Hazard Classifications]
Acute Tox. 3 Dermal
Acute Tox. 3 Inhalation
Acute Tox. 3 Oral
Eye Irrit. 2
Resp. Sens. 1
Skin Irrit. 2
Skin Sens. 1
STOT SE 3 |
| Hazard Information | Back Directory | [Chemical Properties]
light yellow crystalline mass | [Uses]
4-Chlorophenyl isothiocyanate has been used in the synthesis of thiosemicarbazides. It was also used as building block for the synthesis of N-alkylated 2-arylaminobenzimidazoles. | [Synthesis Reference(s)]
Chemistry Letters, 6, p. 573, 1977
Organic Syntheses, Coll. Vol. 1, p. 165, 1941
Tetrahedron Letters, 38, p. 1597, 1997 DOI: 10.1016/S0040-4039(97)00121-4 | [Purification Methods]
Check the IR first to see if free from OH frequencies. Triturate it with pet ether (b 30-60o) and decant the solvent. Repeat this 5times. The combined extracts are evaporated under reduced pressure to give almost pure compound as a readily crystallisable oil with a pleasant anise odour. It can be recrystallised from the minimum volume of EtOH at 50o (do not boil too long as it could react). It can be purified by vacuum distillation. [van der Kerk et al. Org Synth Coll Vol V 223 1973, Beilstein 12 IV 1214.] It is an IRRITANT and causes dermatitis; use gloves. |
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