CAS 2131-55-7 4-Chlorophenyl isothiocyanate (HCID 16480)

Overview

structure

Names & identifiers

Preferred name: 4-Chlorophenyl isothiocyanate
IUPAC: 1-chloro-4-isothiocyanatobenzene
English name: 4-CHLOROPHENYL ISOTHIOCYANATE
Molecular formula: C7H4ClNS
Molecular weight: 169.63

Names & synonyms

4-Chlorophenyl isothiocyanate2131-55-71-CHLORO-4-ISOTHIOCYANATOBENZENEp-Chlorophenyl isothiocyanateBenzene, 1-chloro-4-isothiocyanato-Sch-20350NSC-20213DTXSID70175577393YTR4225RefChem:75421DTXCID9098068218-358-3

Show more names

AKOS BBS-000044374-Chloroisothiocyanatobenzene4-(Isothiocyanato)chlorobenzene4-ChlorophenylIsothiocyanate>4-Chlorophenyl isothiocyate, 99%4-Chlorophenyl isothiocyanate 99%

1-chloro-4-isothiocyanato-benzene4-ChlorophenylisothiocyanateIsothiocyanic acid, p-chlorophenyl ester4-Chlor-phenyl-isothiocyanatMFCD00004810Isothiocyanic acid, 4-chlorophenyl ester4-chlorobenzenisothiocyanateSch 20350

Database identifiers

CAS: 2131-55-7
PubChem CID: 16480
DTXSID: DTXSID70175577
UNII: 393YTR4225
EC Number: 218-358-3
Nikkaji: J41.134E

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 146

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

LogP3.91

Physicochemical properties

Melting point: 42 · 42-44 °C(lit.)
Boiling point: 135 · 135-136 °C24 mm Hg(lit.)
Density: 1.3181 · 1.3181 (rough estimate)
refractive index: 1.61 · 1.6100 (estimate)
Flash point: 110 °C · 110 °C
storage temp.: Refrigerator (+4°C)
form: powder to crystal
color: White to Light yellow
Sensitive: Moisture Sensitive
BRN: 471610 · 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 · 2131-55-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H317-H319-H334-H335
Precautionary statements: 261 · P261-P280-P301+P310-P302+P352+P312-P304+P340+P311-P305+P351+P338
target organs: Respiratory system
PPE: 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
Hazard Codes: T
Risk Statements: 23 · 23/24-36/37/38-42-42/43-23/24/25
Safety Statements: 22 · 22-26-36/37/39-45-36/37
RIDADR: 2206 · UN 2206 6.1/PG 2
WGK Germany: 3 · 3
RTECS: 8473000 · NX8473000
F: 10 · 10-21-19
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (89.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (89.6%)

Safety data

F: 10-21-19
PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
rtecs: NX8473000
ridadr: UN 2206 6.1/PG 2
hs_code: 29309090
risk_code: 23/24-36/37/38-42-42/43-23/24/25
Signal word: Danger
Symbol(GHS): GHS06,GHS08
hazard_code: T
safety_code: 22-26-36/37/39-45-36/37
hazard_class: 8
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H301+H311+H331-H315-H317-H319-H334-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P261-P280-P301+P310-P302+P352+P312-P304+P340+P311-P305+P351+P338

Chemistry & industry

Applications

Uses4-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.