3,5-Dichlorophenyl isocyanate (HCID 94460)

Names & identifiers

Preferred name: 3,5-Dichlorophenyl isocyanate
IUPAC: 1,3-dichloro-5-isocyanatobenzene
English name: 3,5-Dichlorophenyl isocyanate
Molecular formula: C7H3Cl2NO
Molecular weight: 188.01

Names & synonyms

3,5-Dichlorophenyl isocyanate34893-92-0Benzene, 1,3-dichloro-5-isocyanato-EINECS 252-276-9DTXSID2067878EC 252-276-9RefChem:91489DTXCID4038922XEFUJGURFLOFAN-UHFFFAOYSA-N1,3-Dichloro-5-isocyanatobenzene3,5-Dichlorophenylisocyanate3,5-Dichlorophenylisocyantae

Show more names

3,5-Dichlorophenyl i3,5-Dichlorophenyl isocyate3,5-DICHLOROISOCYANATOBENZENE3,5-dichlorobenzene isocyanate3,5-DichlorophenylIsocyanate>1-Isocyanato-3,5-dichlorobenzene1,3-dichloro-5-isocyanato-benzen

MFCD000138591,3-Dichloro-5-isocyanato-benzeneIsocyanic Acid 3,5-Dichlorophenyl Ester3,5-dichlorobenzenisocyanate3,5-Dichlorophenyl isocyantae3,5dichlorophenyl isocyanateSCHEMBL934103,5-dichloro-phenylisocyanate

Database identifiers

CAS: 34893-92-0
PubChem CID: 94460
DTXSID: DTXSID2067878
EC Number: 252-276-9
Nikkaji: J30.182E

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 32 · 32-34 °C (lit.)
Boiling point: 243 °C · 243 °C
Density: 1.38 g/mL · 1.38 g/mL at 25 °C (lit.)
vapor pressure: 4.7 · 4.7-8.1Pa at 25℃
refractive index: 1.6 · 1.6000 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: -20 °C · -20°C Freezer
solubility: decomposes
form: Low Melting Solid
color: White to slightly yellow
Water Solubility: decomposes
Sensitive: Moisture Sensitive
BRN: 510282 · 510282
Henry's Law Constant: 7.7 · 7.7×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: 1S/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
InChIKey: XEFUJGURFLOFAN-UHFFFAOYSA-N
SMILES: Clc1cc(Cl)cc(c1)N=C=O
LogP: 3.88 · 3.88
CAS DataBase Reference: 34893 · 34893-92-0(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3,5-Dichlorophenyl isocyanate(34893-92-0)
EPA Substance Registry System: 3 · 3,5-Dichlorophenyl isocyanate (34893-92-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06,GHS08,GHS09
Signal word: Danger
Hazard statements: 315 · H315-H317-H319-H330-H334-H335-H411
Precautionary statements: 260 · P260-P273-P280-P302+P352-P304+P340+P310-P305+P351+P338
target organs: Respiratory system
PPE: 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
Hazard Codes: T,T+
Risk Statements: 23 · 23/24/25-36/37/38-42-26
Safety Statements: 26 · 26-27-36/37/39-45-38-37/39-28A
RIDADR: 2250 · UN 2250 6.1/PG 2
WGK Germany: 3 · 3
F: 19 · 19-21
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: II
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 Chronic 2Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1ASTOT SE 3
REACH Registrations: Active
Limited Quantities: 0.5 Kg · 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

H301 (27%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+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 152 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 22-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/1925

Hazard Classes and CategoriesAcute Tox. 3 (27%)

Safety data

F: 19-21
PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
ridadr: UN 2250 6.1/PG 2
hs_code: 29291090
risk_code: 23/24/25-36/37/38-42-26
Signal word: Danger
Symbol(GHS): GHS06,GHS08,GHS09
hazard_code: T,T+
safety_code: 26-27-36/37/39-45-38-37/39-28A
hazard_class: 6.1
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: II
target organs: Respiratory system
Hazard statements: H315-H317-H319-H330-H334-H335-H411
Limited Quantities: 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 1 InhalationAquatic Chronic 2Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1ASTOT SE 3
Precautionary statements: P260-P273-P280-P302+P352-P304+P340+P310-P305+P351+P338