Benzenepropanenitrile,3-bromo-b-oxo- supplier

Name
3-BROMOBENZOYLACETONITRILE
EINECS
CAS No. 70591-86-5
Article Data16
CAS DataBase
Density 1.524g/cm³
Solubility
Melting Point 93-95°C
Formula C₉H₆BrNO
Boiling Point 364.826 °C at 760 mmHg
Molecular Weight 224.057
Flash Point 174.441 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Acetonitrile,(m-bromobenzoyl)- (7CI);2-(3-Bromobenzoyl)acetonitrile;3-(3-Bromophenyl)-3-oxopropanenitrile;3-Bromobenzoylacetonitrile;
PSA 40.86000
LogP 2.54548

Benzenepropanenitrile,3-bromo-b-oxo- Specification

The Benzenepropanenitrile,3-bromo-b-oxo-, with CAS registry number 70591-86-5, has the systematic name of 3-(3-bromophenyl)-3-oxo-propanenitrile. And its IUPAC name is the same one. What's more, the chemical formula of this chemical is C₉H₆BrNO.

Physical properties of Benzenepropanenitrile,3-bromo-b-oxo-: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.757; (4)ACD/LogD (pH 7.4): 1.328; (5)ACD/BCF (pH 5.5): 12.673; (6)ACD/BCF (pH 7.4): 4.718; (7)ACD/KOC (pH 5.5): 212.987; (8)ACD/KOC (pH 7.4): 79.297; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.86 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 48.517 cm³; (15)Molar Volume: 147.038 cm³; (16)Polarizability: 19.234×10^-24cm³; (17)Surface Tension: 50.018 dyne/cm; (18)Density: 1.524 g/cm³; (19)Flash Point: 174.441 °C; (20)Enthalpy of Vaporization: 61.105 kJ/mol; (21)Boiling Point: 364.826 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(cc(c1)Br)C(=O)CC#N
(2)InChI: InChI=1/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
(3)InChIKey: VBFNSHGLANEMRM-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
(5)Std. InChIKey: VBFNSHGLANEMRM-UHFFFAOYSA-N

Product Name

3-BROMOBENZOYLACETONITRILE

Benzenepropanenitrile,3-bromo-b-oxo- Specification

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