3-Chloro-4-methylphenyl isocyanate

HCID 62832CAS 28479-22-3

Basic information

Standard SMILES
Cc1ccc(N=C=O)cc1Cl
InChIKey
UKTKKMZDESVUEE-UHFFFAOYSA-N
Molecular formula
C8H6ClNO
Average molar mass
167.59 g/mol
Monoisotopic mass
167.01379149

Overview

3-chloro-4-methylphenyl isocyanate appears as a colorless liquid with an acrid odor. Denser than water. Contact may irritate skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.

Names & identifiers

Preferred name
3-Chloro-4-methylphenyl isocyanate
IUPAC
2-chloro-4-isocyanato-1-methylbenzene
English name
3-Chloro-4-methylphenyl isocyanate
Molecular formula
C8H6ClNO
Molecular weight
167.59

Names & synonyms

3-Chloro-4-methylphenyl isocyanate28479-22-3Benzene, 2-chloro-4-isocyanato-1-methyl-EINECS 249-050-7DTXSID5067390EC 249-050-7RefChem:93444DTXCID9037826CHLOROMETHYLPHENYLISOCYANATE3-CHLORO-4-TOLYL ISOCYANATEISOCYANIC ACID, 3-CHLORO-P-TOLYL ESTER2-chloro-4-isocyanato-1-methylbenzene
Show more names
3-Chlor-p-tolylisocyanat3-chloro-p-tolyl isocyanate2-CHLORO-4-ISOCYANATO-TOLUENE3-Chloro-4-MethylPhenylIsocynate3-Chlore-4-methylphenyl isocyanateIsocyanato-3-chloro-4-methyl benzene3-Chloro-4-methylphenylIsocyanate>3-Chloro-4-methylphenyl isocyanate-98%3-Chloro-4-methylphenyl isocyanate ,99%
3-Chloro-4-methylphenylisocyanateMFCD000138582-chloro-4-isocyanato-1-methyl-benzeneIsocyanic Acid 3-Chloro-4-methylphenyl Ester3-chloro-4-methyl phenyl isocyanateSCHEMBL603733-chlor-4-methylphenylisocyanatSCHEMBL29794124

Database identifiers

CAS
28479-22-3、51488-20-1
PubChem CID
62832
DTXSID
DTXSID5067390
EC Number
249-050-7
Nikkaji
J68.770G

Properties

Computed structural properties

XLogP
4.4
Topological polar surface area
29.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
11

Experimental & physicochemical properties

Chemical ClassesFlammable agents - 2nd degree
Physical Description3-chloro-4-methylphenyl isocyanate appears as a colorless liquid with an acrid odor. Denser than water. Contact may irritate skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.

Physicochemical properties

Melting point
20 · 20-24℃
Boiling point
107 °C/3 · 107 °C/3 mmHg (lit.)
Density
1.224 g/mL · 1.224 g/mL at 25 °C (lit.)
vapor pressure
13.5 Pa · 13.5Pa at 25℃
refractive index
20 · n20/D 1.557(lit.)
Flash point
229 °F · 229 °F

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 26-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/1895

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelPoison
Fire Hazards · 3 items

Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

· Combustible material: may burn but does not ignite readily.

· Combustible material: may burn but does not ignite readily.

Health Hazards · 3 items

Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

· TOXIC and/or CORROSIVE; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death.

· TOXIC and/or CORROSIVE; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death.

DOT ID and Guide · 2 items

2236 156

3428 156

Reactive GroupIsocyanates and Isothiocyanates

Safety & protection

Fire FightingExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Accidental Release Measures · 4 items

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 3 items

Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

General First Aid:

General First Aid:

Exposure Control and Personal Protection · 2 items

· Wear positive pressure self-contained breathing apparatus (SCBA).

· Wear positive pressure self-contained breathing apparatus (SCBA).

Nonfire Spill ResponseExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Isolation and Evacuation · 3 items

Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Immediate precautionary measure

Immediate precautionary measure

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
1
tsca
TSCA listed
ridadr
UN 3428 6.1/PG II (3-CHLORO-4-METHYLPHENYL ISOCYANATE, SOLID)
hs_code
29291090
risk_code
20/21/22-36/37/38-42

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 2-chloro-4-isocyanato-1-methyl-: ACTIVE
Applications · 3 items

DescriptionChloromethyl phenyl isocyanate is a colorlessto yellow liquid or beige, low-melting solid. Molecularweight =167.59; Melting point =143℃; Vaporpressure =Very low; Flash point ≥ 93℃. Soluble in water;solubility =33 mg/L at 25℃. Insoluble in water

Uses3-Chloro-4-methylphenyl isocyanate may be used in the synthesis of the following urea compounds:1-(1-(1-adamantyl)methyl)-3-(3-chloro-4-methylphenyl)urea1-(3-chloro-4-methylphenyl)-3-heptylurea1-(3-chloro-4-methylphenyl)-3-cyclooctylurea1-(3-chloro-4-methylphenyl)-3-(3-fluorobenzyl)urea1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea

General DescriptionA colorless liquid with an acrid odor. Denser than water. Contact may irritate skin, eyes and mucous membranes. Flash point 132°F. Toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

23 records

Linked notes

Loading…