CAS 10340-91-7 Benzyl isocyanide (HCID 82558)

Substructure search Find similar structures

Basic information

CAS: 10340-91-7
Standard SMILES: [C-]#[N+]Cc1ccccc1
InChIKey: RIWNFZUWWRVGEU-UHFFFAOYSA-N
Molecular formula: C8H7N
Average molar mass: 117.15 g/mol
Monoisotopic mass: 117.05784922

Names & identifiers

Preferred name: Benzyl isocyanide
IUPAC: isocyanomethylbenzene
English name: Benzyl isocyanide
Molecular formula: C8H7N
Molecular weight: 117.15

Names & synonyms

Benzyl isocyanide10340-91-7(isocyanomethyl)benzeneBenzyl isonitrileEINECS 233-738-9UEU57DSL26DTXSID50145819RefChem:118876DTXCID5068310233-738-9BENZENE, (ISOCYANOMETHYL)-InChI=1/C8H7N/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H

Show more names

HANSA ISN-0155Benzyl carbylamineBIO-FARMA BF000644Benzyl lsocyanideBenzyl isocyanide,98%Benzyl Isocyanide >Phenylmethyl isocyanide

RIWNFZUWWRVGEU-UHFFFAOYSA-NBenzylIsocyanideIsocyanomethylbenzenebenzylisonitrilebenzylisonit-rileMFCD00000004CS-M2850Benzene, isocyanomethyl-

Database identifiers

CAS: 10340-91-7
PubChem CID: 82558
DTXSID: DTXSID50145819
UNII: UEU57DSL26
EC Number: 233-738-9
Nikkaji: J10.461B

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 4.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 114

Physicochemical properties

Boiling point: 105 · 105-106 °C75 mm Hg(lit.)
Density: 0.962 g/mL · 0.962 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.521(lit.)
Flash point: 175 °F · 175 °F
storage temp.: -20 °C · -20°C
pka: 27.4 · 27.4
form: clear liquid
color: Colorless to Red to Green
FDA UNII: 57 DSL26 · UEU57DSL26
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36/37

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 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 CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
ridadr: UN 3334
hs_code: 29269090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36/37
Hazard statements: H302+H312+H332
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications

UsesBenzyl Isocyanide is used in the preparation of arylamide compounds. also used as a catalyst in the cycloaddition of norbornenes with internal and terminal acetylenes.