4-Bromo-3-chlorophenyl isothiocyanate

HCID 36067

Notes Reactions

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Basic information

CAS: 32118-33-5
Standard SMILES: S=C=Nc1ccc(Br)c(Cl)c1
InChIKey: NYJNWHXQEZOISL-UHFFFAOYSA-N
Molecular formula: C7H3BrClNS
Average molar mass: 248.53 g/mol
Monoisotopic mass: 246.88581

Names & identifiers

Preferred name: 4-Bromo-3-chlorophenyl isothiocyanate
IUPAC: 1-bromo-2-chloro-4-isothiocyanatobenzene
English name: 4-Bromo-3-chlorophenyl isothiocyanate
Molecular formula: C7H3BrClNS
Molecular weight: 248.53

Names & synonyms

4-Bromo-3-chlorophenyl isothiocyanate32118-33-5ISOTHIOCYANIC ACID, 4-BROMO-3-CHLOROPHENYL ESTERRefChem:29084098041-69-1NYJNWHXQEZOISL-UHFFFAOYSA-N1-Bromo-2-chloro-4-isothiocyanatobenzene4-Bromo-3-chlorophenylisothiocyanateMFCD000410711-bromo-2-chloro-4-isothiocyanato-benzeneBenzene,1-bromo-2-chloro-4-isothiocyanato-SCHEMBL1588268

Show more names

4-Bromo-3-chloroisothiocyanatobenzene4-Bromine-3-chlorphenyl isothiocyanate4-Bromo-3-chlorophenyl isothiocyate, 99%Benzene, 1-bromo-2-chloro-4-isothiocyanato-isothiocyanicacid,4-bromo-3-chlorophenylester

DTXSID508656213-chloro-4-bromophenyl isothiocyanateAKOS003211290FS-4366BC002744SY030342DB-0481571-Bromo-2-chloro-4-isothiocyanatobenzene #

Database identifiers

CAS: 32118-33-5、98041-69-1
PubChem CID: 36067
DTXSID: DTXSID50865621
EC Number: 671-016-9

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 181

Physicochemical properties

storage temp.: Keep Cold
CAS DataBase Reference: 32118 · 32118-33-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H332-H302-H312-H315-H319
Precautionary statements: 261 · P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Hazard Codes: T
HazardClass: KEEP COLD, LACHRYMATOR, TOXIC

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T
hazard_class: KEEP COLD, LACHRYMATOR, TOXIC
Hazard statements: H335-H332-H302-H312-H315-H319
Precautionary statements: P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501