Phenyl cyanate

HCID 70740

Notes Reactions

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Basic information

CAS: 1122-85-6
Standard SMILES: N#COc1ccccc1
InChIKey: CWHFDTWZHFRTAB-UHFFFAOYSA-N
Molecular formula: C7H5NO
Average molar mass: 119.12 g/mol
Monoisotopic mass: 119.03711378

Overview

Phenyl cyanate is a cyanate ester.

Names & identifiers

Preferred name: Phenyl cyanate
IUPAC: phenyl cyanate
English name: phenyl cyanate
Molecular formula: C7H5NO
Molecular weight: 119.12

Names & synonyms

Phenyl cyanate1122-85-6Cyanic acid, phenyl esterPhenylcyanate1-CYANATOBENZENEPhenylcyanatPhOCNBENZENE,CYANATO9DU54RB472EINECS 214-364-5CHEBI:38903DTXSID10149954

Show more names

BenzocyanatePhenoxy cyanideCyanatobenzene solutionPhenyl cyanate solutionCyanic Acid Phenyl EsterCyanic acid phenyl ester solution

RefChem:172954DTXCID4072445214-364-5CWHFDTWZHFRTAB-UHFFFAOYSA-NInChI=1/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5CyanatobenzenePhenyl Cyanate (Stabilized with PPE)cyanato-benzene

Database identifiers

CAS: 1122-85-6
PubChem CID: 70740
DTXSID: DTXSID10149954
ChEBI: CHEBI:38903
UNII: 9DU54RB472
EC Number: 214-364-5
Nikkaji: J31.973B

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 118

Experimental & physicochemical properties

SpringerMaterials PropertiesSchoenflies notation

Physicochemical properties

Melting point: 45 · 45-50°C
Boiling point: 77 · 77-79°C @13mm
Density: 1.27 g/mL · ~1.27 g/mL at 20 °C
storage temp.: -20 °C · -20°C
solubility: Chloroform (Sparingly), Methanol (Sparingly)
form: liquid
color: Light yellow to yellow
BRN: 507925 · 507925
InChI: 1S/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H
InChIKey: CWHFDTWZHFRTAB-UHFFFAOYSA-N
SMILES: N#COc1ccccc1
FDA UNII: 9 DU54RB472 · 9DU54RB472
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 315 · H315-H317-H319-H334-H336-H351
Precautionary statements: 201 · P201-P280-P302+P352-P305+P351+P338-P308+P313
target organs: Central nervous system
Hazard Codes: Xn
Risk Statements: 40 · 40-42/43
Safety Statements: 23 · 23-36/37-45
RIDADR: 1593 · UN 1593 6.1 / PGIII
WGK Germany: 3 · 3
HS Code: 2929100090 · 2929100090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 2 Eye · Carc. 2Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Sens. 1 (100%)

Safety data

wgk: 3
ridadr: UN 1593 6.1 / PGIII
hs_code: 2929100090
risk_code: 40-42/43
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 23-36/37-45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Central nervous system
Hazard statements: H315-H317-H319-H334-H336-H351
Hazard Classifications: Carc. 2Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P201-P280-P302+P352-P305+P351+P338-P308+P313