Ethanone,1-(3-chlorophenyl)-2,2-dihydroxy- supplier

Name
3-CHLOROPHENYLGLYOXAL HYDRATE
EINECS
CAS No. 177288-16-3
Article Data5
CAS DataBase
Density
Solubility
Melting Point
Formula C₈H₇ClO₃
Boiling Point 343.2 °C at 760 mmHg
Molecular Weight 186.595
Flash Point 161.4 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
Synonyms (3-chlorophenyl)(oxo)acetaldehyde hydrate;benzeneacetaldehyde, 3-chloro-α-oxo-, hydrate (1:1);(3-Chlorophenyl)(oxo)acetaldehyde hydrate (1:1);
PSA 57.53000
LogP 0.83340

Ethanone,1-(3-chlorophenyl)-2,2-dihydroxy- Specification

The Ethanone,1-(3-chlorophenyl)-2,2-dihydroxy-, with the CAS registry number 177288-16-3, has the systematic name of (3-chlorophenyl)(oxo)acetaldehyde hydrate. It is a kind of irritant chemical, and the molecular formula of the chemical is C₈H₇ClO₃.

The characteristics of Ethanone,1-(3-chlorophenyl)-2,2-dihydroxy- are as followings: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.37; (4)ACD/LogD (pH 7.4): 0.37; (5)ACD/BCF (pH 5.5): 1.12; (6)ACD/BCF (pH 7.4): 1.12; (7)ACD/KOC (pH 5.5): 37.66; (8)ACD/KOC (pH 7.4): 37.66; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.14 Å²; (13)Flash Point: 161.4 °C; (14)Enthalpy of Vaporization: 61.95 kJ/mol; (15)Boiling Point: 343.2 °C at 760 mmHg; (16)Vapour Pressure: 2.74E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O.O=C(C=O)c1cc(Cl)ccc1
(2)InChI: InChI=1/C8H5ClO2.H2O/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-5H;1H2
(3)InChIKey: QDPIMXWMDQVBKT-UHFFFAOYAG

Product Name

3-CHLOROPHENYLGLYOXAL HYDRATE

Ethanone,1-(3-chlorophenyl)-2,2-dihydroxy- Specification

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