Hydrobenzoin

HCID 95447CAS 492-70-6

Substructure search Find similar structures

Basic information

Standard SMILES: OC(c1ccccc1)C(O)c1ccccc1
InChIKey: IHPDTPWNFBQHEB-UHFFFAOYSA-N
Molecular formula: C14H14O2
Average molar mass: 214.26 g/mol
Monoisotopic mass: 214.09937969

Overview

Hydrobenzoin is an ethanediol.

Names & identifiers

Preferred name: Hydrobenzoin
IUPAC: 1,2-diphenylethane-1,2-diol
English name: HYDROBENZOIN
Molecular formula: C14H14O2
Molecular weight: 214.26

Names & synonyms

Hydrobenzoin1,2-Diphenylethane-1,2-diol492-70-61,2-Ethanediol, 1,2-diphenyl-CHEBI:50013Q61G3433LBNSC-10752NSC-14970RefChem:147045207-758-3DIHYDROBENZOIN(+/-)-Hydrobenzoin

Show more names

1,2-diphenyl-1,2-etanediol1,2-Diphenylethan-1,2-diol1,2-DIPHENYLETHUNE-1,2-DIOL1,2-Diphenylethylene glycol1,2-Bisphenyl-1,2-ethanediolMESO-1,2-DIPHENYL-1,2-ETHANEDIOL 96+%1-(4-bromophenyl)-2-phenylethane-1,2-diolHYDROBENZOIN / 1,2-DIPHENYL-1,2-ETHANEDIOL

655-48-11,2-Diphenyl-1,2-ethanediolEINECS 207-758-3MFCD00136059MLS0011801691,2-Ethanediol, 1,2-diphenyl-, (R*,R*)-(.+/-.)-CS-0187819H0815

Database identifiers

CAS: 492-70-6、579-43-1
PubChem CID: 95447
DTXSID: DTXSID90870557
ChEMBL: CHEMBL365982
ChEBI: CHEBI:50013
EC Number: 207-758-3
Nikkaji: J9.385H

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 171

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Other Aromatic Compounds

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physical DescriptionSolid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 139 °C · 139°C
Boiling point: 373 · 373.0±37.0 °C(Predicted)
Density: 1.193 · 1.193±0.06 g/cm3(Predicted)
storage temp.: 30 °C · Store below +30°C.
solubility: 2.5 g/l · 2.5g/l slightly soluble
pka: 13.38 · 13.38±0.20(Predicted)
form: powder
Appearance: White to off-white Solid
Water Solubility: 2.5 g/L · slightly soluble 2.5g/L
Merck: 13 · 13,4798
InChI: 1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H
InChIKey: IHPDTPWNFBQHEB-UHFFFAOYSA-N
SMILES: OC(C(O)c2ccccc2)c1ccccc1
CAS DataBase Reference: 492 · 492-70-6
FDA UNII: 61 G3433LB · Q61G3433LB
UNSPSC Code: 12352104 · 12352104
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 3 · 3
HS Code: 2906 · 2906 29 00
Storage Class: 11 · 11 - Combustible Solids