(3-Phenyloxiranyl)methanol

HCID 89553CAS 104196-23-8

Substructure search Find similar structures

Basic information

Standard SMILES: OCC1OC1c1ccccc1
InChIKey: PVALSANGMFRTQM-UHFFFAOYSA-N
Molecular formula: C9H10O2
Average molar mass: 150.17 g/mol
Monoisotopic mass: 150.06807956

Overview

(3-phenyloxiran-2-yl)methanol is a member of benzenes.

Names & identifiers

Preferred name: (3-Phenyloxiranyl)methanol
IUPAC: (3-phenyloxiran-2-yl)methanol
English name: (3-phenyloxiranyl)methanol
Molecular formula: C9H10O2
Molecular weight: 150.17

Names & synonyms

(3-Phenyloxiranyl)methanolEINECS 244-661-5RefChem:400511244-661-5(3-phenyloxiran-2-yl)methanol21915-53-72-Oxiranemethanol,3-phenyl-Oxiranemethanol, 3-phenyl-(3-Phenyl-2-oxiranyl)methanol(3-phenyl-oxiran-2-yl)-methanol98819-68-2(2R,3R)-3-Phenylglycidol

Show more names

3-Phenyloxiranemethanol3-Phenylglycidyl alcohol

(2S,3S)-(-)-3-PhenylglycidolMFCD00618555((2R,3R)-3-phenyloxiran-2-yl)methanol104196-23-83-phenyl-2-Oxiranemethanol[(2R,3R)-3-phenyloxiran-2-yl]methanol2-oxiranemethanol, 3-phenyl-US8815951, Epoxide Hydrolase Inhibitor 19

Database identifiers

CAS: 104196-23-8、21915-53-7
PubChem CID: 89553
DTXSID: DTXSID10871329
ChEMBL: CHEMBL3661414
ChEBI: CHEBI:193678
EC Number: 244-661-5、625-708-2
Nikkaji: J225.483B

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 32.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 130

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 26.5 °C · 26.5°C
Boiling point: 231.72 °C · 231.72°C (rough estimate)
Density: 1.1512 · 1.1512
refractive index: 1.5427 · 1.5427 (estimate)
pka: 14.44 · 14.44±0.10(Predicted)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

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

Hazard information

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)

Acute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H302-H315-H318-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362