1-Isocyanato-2-phenylbenzene

HCID 222280

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 17337-13-2
Standard SMILES: O=C=Nc1ccccc1-c1ccccc1
InChIKey: IHHUGFJSEJSCGE-UHFFFAOYSA-N
Molecular formula: C13H9NO
Average molar mass: 195.22 g/mol
Monoisotopic mass: 195.06841391

Names & identifiers

Preferred name: 1-Isocyanato-2-phenylbenzene
IUPAC: 1-isocyanato-2-phenylbenzene
English name: 2-Biphenylyl isocyanate
Molecular formula: C13H9NO
Molecular weight: 195.22

Names & synonyms

1-isocyanato-2-phenylbenzeneIHHUGFJSEJSCGE-UHFFFAOYSA-RefChem:433315605-677-1InChI=1/C13H9NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H17337-13-22-Biphenylyl isocyanate2-Biphenylylisocyanate2-Biphenyl Isocyanate2-Isocyanato-biphenyl2-Biphenylisocyanate2-isocyanato-1,1'-biphenyl

Show more names

Revefenacin intermediateNSC 80762-BiphenylIsocyanate>o-Biphenylyl isocyanateRaffinazine impurity 39Revefenacin Impurity 32

2-isocyanatobiphenylIsocyanic Acid 2-Biphenyl EsterMFCD000370871,1'-BIPHENYL, 2-ISOCYANATO-1-Isocyanato-2-phenyl-benzene2-Biphenylyl isocyanate, 98%AKOS0091585372-phenylbenzenisocyanate

Database identifiers

CAS: 17337-13-2
PubChem CID: 222280
DTXSID: DTXSID30278533
EC Number: 605-677-1
Nikkaji: J1.391.684E

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 239

Physicochemical properties

Melting point: 56 °C · 56 °C
Boiling point: 92 · 92-94 °C1 mm Hg(lit.)
Density: 1.138 g/mL · 1.138 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.606(lit.)
Flash point: 230 °F · >230 °F
solubility: Chloroform (Soluble)
form: clear liquid
color: Colorless to Light yellow
Stability: Hygroscopic, Moisture Sensitive
InChI: InChI=1S/C13H9NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
InChIKey: IHHUGFJSEJSCGE-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)=CC=CC=C1N=C=O
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 301 · H301+H331-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-27-36/37/39
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29291090 · 29291090
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 · 4 items

Warning

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

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 42 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 (95.2%)

Safety data

wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_code: Xn
safety_code: 26-27-36/37/39
hazard_class: 6.1
packing_group: III
Hazard statements: H301+H331-H315-H319-H335
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)
Precautionary statements: P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501