CAS 1943-82-4 Phenethyl isocyanate (HCID 160602)

Overview

2-phenylethyl isocyanate is an isocyanate having a 2-phenylethyl group attached to the nitrogen. It has a role as a hapten.

Names & identifiers

Preferred name: Phenethyl isocyanate
IUPAC: 2-isocyanatoethylbenzene
English name: Phenethyl isocyanate
Molecular formula: C9H9NO
Molecular weight: 147.17

Names & synonyms

Phenethyl isocyanate1943-82-4(2-Isocyanatoethyl)benzenePhenylethyl isocyanate2-PhenylethylisocyanateW78MJV7AIADTXSID10173052RefChem:478171DTXCID5095543413-080-0628-135-62-Phenylethyl Isocyanate

Show more names

Phenethyl isocyatePhenethylIsocyanate>Glimepiride Impurity 34Phenethyl isocyanate 98%2-Phenyltehyl isocyanatePhenethyl isocyanate,99%

2-isocyanatoethylbenzenePhenylethylisocyanateBenzene, (2-isocyanatoethyl)-MFCD00037044(2-Isocyanato-ethyl)-benzeneCHEBI:60067Phenethylisocyanate2-PHENETHYL ISOCYANATE

Database identifiers

CAS: 1943-82-4
PubChem CID: 160602
DTXSID: DTXSID10173052
ChEMBL: CHEMBL2074871
ChEBI: CHEBI:60067
UNII: W78MJV7AIA
EC Number: 413-080-0、628-135-6
Nikkaji: J683.455H

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 144

Physicochemical properties

Boiling point: 210 °C · 210 °C(lit.)
Density: 1.063 g/mL · 1.063 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.522(lit.)
Flash point: 212 °F · 212 °F
solubility: Chloroform, Ethyl Acetate (Slightly)
form: Liquid
Specific Gravity: 1.063 · 1.063
color: Colorless to yellow
Water Solubility: decomposes
Stability: Moisture Sensitive
InChI: InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey: HACRKYQRZABURO-UHFFFAOYSA-N
SMILES: C1(CCN=C=O)=CC=CC=C1
CAS DataBase Reference: 1943 · 1943-82-4(CAS DataBase Reference)
FDA UNII: 78 MJV7AIA · W78MJV7AIA
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06,GHS08,GHS09
Signal word: Danger
Hazard statements: 331 · H331-H302-H314-H317-H334-H411
Precautionary statements: 501 · P501-P261-P273-P272-P270-P271-P264-P280-P284-P391-P342+P311-P362+P364-P303+P361+P353-P333+P313-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: T,C,N
Risk Statements: 22 · 22-23-35-42/43-51/53-25
Safety Statements: 23 · 23-26-36/37/39-43-45-61-43A
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 2 · 2
Hazard Note: Toxic/Corrosive
HazardClass: IRRITANT
PackingGroup: III
HS Code: 29291090 · 29291090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 InhalationAcute · Acute Tox. 3 InhalationAcute Tox. 4 OralAquatic Chronic 2Resp. Sens. 1Skin Corr. 1ASkin Sens. 1
REACH Registrations: Active
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 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 · 6 items

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 2 items

Hazard Traits - Respiratory Toxicity

Status: Cease Manufacture Update: 19-02-2009 https://echa.europa.eu/registration-dossier/-/registered-dossier/13951

Hazard Classes and Categories · 4 items

Acute Tox. 4 (100%)

Acute Tox. 4 (97.5%)

Skin corrosion - category 1A

Acute Tox. 3 *

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 2
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 22-23-35-42/43-51/53-25
Signal word: Danger
Symbol(GHS): GHS05,GHS06,GHS08,GHS09
hazard_code: T,C,N
hazard_note: Toxic/Corrosive
safety_code: 23-26-36/37/39-43-45-61-43A
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
Hazard statements: H331-H302-H314-H317-H334-H411
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 4 OralAquatic Chronic 2Resp. Sens. 1Skin Corr. 1ASkin Sens. 1
Precautionary statements: P501-P261-P273-P272-P270-P271-P264-P280-P284-P391-P342+P311-P362+P364-P303+P361+P353-P333+P313-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P405

Chemistry & industry

Applications

UsesPhenethyl Isocyanate functions as a mechanism-based inhibitor of both rat and human cytochrome P 450 enzymes. It is also a useful reagent in the synthesis of novel sulfonamides derivatives with antimicrobial activities.