4-(3-Hydroxypropyl)benzonitrile

HCID 11084178

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 83101-12-6
Standard SMILES: N#Cc1ccc(CCCO)cc1
InChIKey: DLSYBKFKTWXZMU-UHFFFAOYSA-N
Molecular formula: C10H11NO
Average molar mass: 161.2 g/mol
Monoisotopic mass: 161.08406397

Names & identifiers

Preferred name: 4-(3-Hydroxypropyl)benzonitrile
IUPAC: 4-(3-hydroxypropyl)benzonitrile
English name: 4-(3-Hydroxy-propyl)-benzonitrile
Molecular formula: C10H11NO
Molecular weight: 161.2

Names & synonyms

4-(3-hydroxypropyl)benzonitrile83101-12-6DTXSID60454565RefChem:513280DTXCID50405384103-284-54-(3-HYDROXY-PROPYL)-BENZONITRILEMFCD090287713-(4-cyanophenyl)propanolSCHEMBL818464-(3hydroxypropyl)benzonitrile3-(4-cyanophenyl)-1-propanol

Show more names

Benzonitrile, 4-(3-hydroxypropyl)-

AKOS005217797CS-W02199CS-W021991SB38916DS-14851SY110211DB-075898EN300-137482

Database identifiers

CAS: 83101-12-6
PubChem CID: 11084178
DTXSID: DTXSID60454565
EC Number: 103-284-5
Nikkaji: J3.765.407H

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 44 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 162

Physicochemical properties

storage temp.: 2 · 2-8°C
Appearance: Colorless to light yellow Liquid
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.