CAS 19654-32-1 2,4-Dichlorobenzyl isocyanate (HCID 4612708)

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Basic information

CAS: 19654-32-1
Standard SMILES: O=C=NCc1ccc(Cl)cc1Cl
InChIKey: FUIUATRKBRZCQD-UHFFFAOYSA-N
Molecular formula: C8H5Cl2NO
Average molar mass: 202.03 g/mol
Monoisotopic mass: 200.9748192

Names & identifiers

Preferred name: 2,4-Dichlorobenzyl isocyanate
IUPAC: 2,4-dichloro-1-(isocyanatomethyl)benzene
English name: 2,4-DICHLOROBENZYL ISOCYANATE
Molecular formula: C8H5Cl2NO
Molecular weight: 202.04

Names & synonyms

2,4-Dichlorobenzyl isocyanate19654-32-1DTXSID50404877RefChem:246338DTXCID70355731625-504-32,4-dichloro-1-(isocyanatomethyl)benzene2,4-dichlorobenzylisocyanateSCHEMBL785031SCHEMBL30438794FUIUATRKBRZCQD-UHFFFAOYSA-N2,4-Dichlorobenzyl isocyanate, 98%

Show more names

2,4-Dichlorobenzyl isocyanate 98%Benzene, 2,4-dichloro-1-(isocyanatomethyl)-

AKOS0158913032,4-dichloro-1-isocyanatomethyl-benzeneDB-065911G77514EN300-1968009

Database identifiers

CAS: 19654-32-1
PubChem CID: 4612708
DTXSID: DTXSID50404877
EC Number: 625-504-3

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 191

Physicochemical properties

Boiling point: 273 °C · 273 °C (lit.)
Density: 1.388 g/mL · 1.388 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.565(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
form: Crystalline Powder
color: White to yellow to light brown
InChI: 1S/C8H5Cl2NO/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2
InChIKey: FUIUATRKBRZCQD-UHFFFAOYSA-N
SMILES: Clc1ccc(CN=C=O)c(Cl)c1
CAS DataBase Reference: 19654 · 19654-32-1
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H315-H317-H319-H334-H335
Precautionary statements

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)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

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

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2206 6.1/PG 3
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code

Chemistry & industry

Applications

Uses2,4-Dichlorobenzyl isocyanate may be used in the preparation of N-(2,5-dichlorobenzyl)-1-(4-methoxybenzyl)-4,5-dihydro-1H-imidazol-2-amine.

General Description2,4-Dichlorobenzyl isocyanate, also known as 2,4-dichloro-1-(isocyanatomethyl)benzene, is an organic building block containing an isocyanate group.