CAS 59377-19-4 4-Phenoxyphenyl isocyanate (HCID 2734896)

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Basic information

CAS: 59377-19-4
Standard SMILES: O=C=Nc1ccc(Oc2ccccc2)cc1
InChIKey: PNBUGOFIKAHZRW-UHFFFAOYSA-N
Molecular formula: C13H9NO2
Average molar mass: 211.22 g/mol
Monoisotopic mass: 211.06332853

Names & identifiers

Preferred name: 4-Phenoxyphenyl isocyanate
IUPAC: 1-isocyanato-4-phenoxybenzene
English name: 4-Phenoxyphenyl isocyanate
Molecular formula: C13H9NO2
Molecular weight: 211.22

Names & synonyms

4-Phenoxyphenyl isocyanate59377-19-4DTXSID70370560RefChem:295411DTXCID50321595626-491-71-isocyanato-4-phenoxybenzene4-Phenoxyphenylisocyanate1-isocyanato-4-phenoxy-benzeneBenzene, 1-isocyanato-4-phenoxy-MFCD00013876p-phenoxyphenylisocyanate

Show more names

p-Phenoxyphenyl isocyanate4-Isocyanatodiphenyl ether4-Phenoxyphenyl isocyanate 98%4-Phenoxyphenyl isocyanate,98%4-phenoxyphenylisonitrileacidester4-Phenoxyphenyl isocyanate, 98% 5GR4-Phenoxyphenyl isocyanate, 98% 1GR

4-phenoxy phenyl isocyanate4-phenyloxyphenyl isocyanate1-isocyanato-4-phenoxy benzene4-Phenoxyphenyl isocyanate, 98%AKOS0052067084-phenoxybenzenisocyanate4-phenoxyphenyl-isocyanateFT-0619373

Database identifiers

CAS: 59377-19-4
PubChem CID: 2734896
DTXSID: DTXSID70370560
EC Number: 626-491-7
Nikkaji: J308.901K

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 247

Physicochemical properties

Boiling point: 170 °C/3 · 170 °C/3 mmHg (lit.)
Density: 1.169 g/mL · 1.169 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.595(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Sensitive: Moisture Sensitive
BRN: 393196 · 393196
InChI: 1S/C13H9NO2/c15-10-14-11-6-8-13(9-7-11)16-12-4-2-1-3-5-12/h1-9H
InChIKey: PNBUGOFIKAHZRW-UHFFFAOYSA-N
SMILES: O=C=Nc1ccc(Oc2ccccc2)cc1
CAS DataBase Reference: 59377 · 59377-19-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07,GHS06,GHS08
Signal word: Warning
Hazard statements: 331 · H331-H334-H302-H312-H315-H319-H332-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29291000
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS06,GHS08
hazard_code: Xn
safety_code: 26-36
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H331-H334-H302-H312-H315-H319-H332-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemistry & industry

Applications · 2 items

Uses4-Phenoxyphenyl Isocyanate is a reagent used for the preparation of piperazinylquinazoline ureas by condensation of piperazinylquinazoline with aryl isocyanates. It is also reported to be used for the synthesis and evaluation of urea-based indazoles.

General Description4-Phenoxyphenyl isocyanate, also known as 1-isocyanato-4-phenoxybenzene, is an aryl isocyanate. Its enthalpy of vaporization at boiling point has been reported.