Benzene, 1-chloro-3-isocyanato- (HCID 17968)

Names & identifiers

Preferred name: Benzene, 1-chloro-3-isocyanato-
IUPAC: 1-chloro-3-isocyanatobenzene
English name: 3-Chlorophenyl isocyanate
Molecular formula: C7H4ClNO
Molecular weight: 153.57

Names & synonyms

3-CHLOROPHENYL ISOCYANATE2909-38-81-Chloro-3-isocyanatobenzenem-Chlorophenyl isocyanateBenzene, 1-chloro-3-isocyanato-3-ChloroisocyanatobenzeneIsocyanic acid, m-chlorophenyl esterm-Chlorfenylisokyanatm-Chlorfenylisokyanat [Czech]EINECS 220-822-5NSC 76588NSC-76588

Show more names

mcicmcpi3-Chlorophenyl3-Chlorophenyl isocy3-Chlorophenyl isocyate3-chlorophenylcarbonimidem-chlorophenylcarbonimide

Y54698FM83DTXSID1062702EC 220-822-5RefChem:562444DTXCID7037925220-822-53-ChlorophenylisocyanateIsocyanic Acid 3-Chlorophenyl Ester

Database identifiers

CAS: 2909-38-8
PubChem CID: 17968
DTXSID: DTXSID1062702
UNII: Y54698FM83
EC Number: 220-822-5
Nikkaji: J30.179E

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 154

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: -4 °C · -4 °C (lit.)
Boiling point: 113 · 113-114 °C/43 mmHg (lit.)
Density: 1.26 g/mL · 1.26 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.559(lit.)
Flash point: 188 °F · 188 °F
storage temp.: 0 · 0-10°C
solubility: Decomposes
form: Liquid
color: Clear colorless to slightly yellow
Odor: irritating odor
Water Solubility: Decomposes
Sensitive: Moisture Sensitive
BRN: 742445 · 742445
InChI: 1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey: HHIRBXHEYVDUAM-UHFFFAOYSA-N
SMILES: Clc1cccc(c1)N=C=O
CAS DataBase Reference: 2909 · 2909-38-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 54698 FM83 · Y54698FM83
NIST Chemistry Reference: 1 · Benzene, 1-chloro-3-isocyanato-(2909-38-8)
EPA Substance Registry System: m-Chlorophenyl isocyanate (2909-38-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06,GHS09
Signal word: Danger
Hazard statements: 314 · H314-H317-H330-H410
Precautionary statements: 260 · P260-P273-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: T+
Risk Statements: 26 · 26-35-37-42-36/37/38
Safety Statements: 23 · 23-26-28-36/37/39-45-38-37/39-28A-22
RIDADR: 2206 · UN 2206 6.1/PG 2
WGK Germany: 2 · 2
RTECS: 8560000 · NQ8560000
F: 19 · 19
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29291090 · 29291090
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 1 InhalationAquatic · Acute Tox. 1 InhalationAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Corr. 1CSkin Sens. 1A
REACH Registrations: Inactive
Limited Quantities: 100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (94.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P233, P260, P261, P264, P264+P265, P271, P272, P273, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P333+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 72 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Cease Manufacture Update: 27-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/10915

Benzene, 1-chloro-3-isocyanato-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Corr. 1C (94.4%)

Safety data

F: 19
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 2
tsca: TSCA listed
rtecs: NQ8560000
ridadr: UN 2206 6.1/PG 2
hs_code: 29291090
risk_code: 26-35-37-42-36/37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS06,GHS09
hazard_code: T+
safety_code: 23-26-28-36/37/39-45-38-37/39-28A-22
hazard_class: 6.1
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: III
Hazard statements: H314-H317-H330-H410
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Inactive
Hazard Classifications: Acute Tox. 1 InhalationAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Corr. 1CSkin Sens. 1A
Precautionary statements: P260-P273-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-chloro-3-isocyanato-: ACTIVE

Applications

Uses3-Chlorophenyl Isocyanate is an intermediate product in the manufacture of monuron, and m-chlorophenyl isocyanate (II). A useful research chemical.

Uses3-Chlorophenyl isocyanate (3-isocyanato chlorobenzene) was used in the preparation of cis-4-[N-(3-chlorophenyl)carbamoloxyl]-2-butenyl-trimethylammoniumiodide.