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1985-12-2

1985-12-2 Structure

1985-12-2 Structure
IdentificationMore
[Name]

4-BROMOPHENYL ISOTHIOCYANATE
[CAS]

1985-12-2
[Synonyms]

1-BROMO-4-ISOTHIOCYANATOBENZENE
4-BROMOPHENYL ISOTHIOCYANATE
ISOTHIOCAYNIC ACID 4-BROMOPHENYL ESTER
ISOTHIOCYANIC ACID 4-BROMOPHENYL ESTER
P-BROMOPHENYL ISOTHIOCYANATE
Benzene, 1-bromo-4-isothiocyanato-
Bromobenzene-4-isothiocyanate
Isothiocyanic acid, p-bromophenyl ester
isothiocyanicacid,p-bromophenylester
Phenylisothiocyanate, 4-bromo
Trichofytocid
[EINECS(EC#)]

628-470-8
[Molecular Formula]

C7H4BrNS
[MDL Number]

MFCD00004808
[Molecular Weight]

214.08
[MOL File]

1985-12-2.mol
Chemical PropertiesBack Directory
[Appearance]

white to light yellow crystalline powder
[Melting point ]

56-58 °C (lit.)
[Boiling point ]

144-145 °C (5 mmHg)
[density ]

1.7158 (rough estimate)
[refractive index ]

1.6070 (estimate)
[Fp ]

>110°C
[storage temp. ]

Refrigerator (+4°C)
[Water Solubility ]

11.56mg/L(25 ºC)
[Sensitive ]

Moisture Sensitive
[BRN ]

878549
[InChIKey]

XQACWEBGSZBLRG-UHFFFAOYSA-N
[CAS DataBase Reference]

1985-12-2(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xn,Xi,C
[Risk Statements ]

R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
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:Wear suitable protective clothing and gloves .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
[RIDADR ]

2811
[WGK Germany ]

3
[RTECS ]

NX8400000
[F ]

10-21
[Hazard Note ]

Harmful/Irritant
[HazardClass ]

6.1
[PackingGroup ]

III
[HS Code ]

29309090
Hazard InformationBack Directory
[Chemical Properties]

white to light yellow crystalline powder
[Uses]

4-Bromophenyl isothiocyanate was used in the synthesis of 1-(4-bromophenyl)-3-ethyl-(1,2-dideoxy-D-glycero-α-D-galacto-heptofurano)[2,1-d]imidazolidine-2-thione.
[Purification Methods]

Recrystallise the isothiocyanate from boiling n-hexane. Any insoluble material is most probably the corresponding urea. It is also purified by steam distillation, cool the receiver, add NaCl and extract in Et2O, wash the extract with N H2SO4, dry (MgSO4), evaporate and recrystallise the residual solid. [Cymerman-Craig et al. Org Synth Coll Vol IV 700 1963, cf Dains et al. Org Synth Coll Vol I 447 1941, Beilstein 6 IV 1051, 12 II 354, 12 III 1463p, 12 IV 1519.]
Spectrum DetailBack Directory
[Spectrum Detail]

4-BROMOPHENYL ISOTHIOCYANATE(1985-12-2)MS
4-BROMOPHENYL ISOTHIOCYANATE(1985-12-2)1HNMR
4-BROMOPHENYL ISOTHIOCYANATE(1985-12-2)13CNMR
4-BROMOPHENYL ISOTHIOCYANATE(1985-12-2)IR1
4-BROMOPHENYL ISOTHIOCYANATE(1985-12-2)IR2
4-BROMOPHENYL ISOTHIOCYANATE(1985-12-2)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

4-Bromophenyl isothiocyanate, 98%(1985-12-2)
[Alfa Aesar]

4-Bromophenyl isothiocyanate, 97%(1985-12-2)
[Sigma Aldrich]

1985-12-2(sigmaaldrich)
[TCI AMERICA]

4-Bromophenyl Isothiocyanate,>97.0%(GC)(1985-12-2)
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