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CAS No.: | 42973-56-8 |
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Name: | 2-HYDROXY-3-METHOXYPHENYLACETONITRILE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C9H9NO2 |
Molecular Weight: | 163.176 |
Synonyms: | (2-Hydroxy-3-methoxyphenyl)acetonitrile;NSC 291918;2-Hydroxy-3-methoxyphenylacetonitrile; |
Density: | 1.181 g/cm3 |
Melting Point: | 104-106°C |
Boiling Point: | 313.8 °C at 760 mmHg |
Flash Point: | 143.6 °C |
Hazard Symbols: | Xi |
PSA: | 53.25000 |
LogP: | 1.46688 |
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The Benzeneacetonitrile,2-hydroxy-3-methoxy-, with the CAS registry number 42973-56-8, has the systematic name of (2-hydroxy-3-methoxyphenyl)acetonitrile. And the molecular formula of this chemical is C9H9NO2. In addition, it is a kind of irritant chemical, and should be stored in the dry and cool environment.
The physical properties of Benzeneacetonitrile,2-hydroxy-3-methoxy- are as following: (1)ACD/LogP: 0.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.42; (4)ACD/LogD (pH 7.4): 0.41; (5)ACD/BCF (pH 5.5): 1.22; (6)ACD/BCF (pH 7.4): 1.21; (7)ACD/KOC (pH 5.5): 40.18; (8)ACD/KOC (pH 7.4): 39.72; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.25 Å2; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 44.27 cm3; (15)Molar Volume: 138 cm3; (16)Polarizability: 17.55×10-24cm3; (17)Surface Tension: 48.2 dyne/cm; (18)Density: 1.181 g/cm3; (19)Flash Point: 143.6 °C; (20)Enthalpy of Vaporization: 57.7 kJ/mol; (21)Boiling Point: 313.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000263 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1cccc(OC)c1O
(2)InChI: InChI=1/C9H9NO2/c1-12-8-4-2-3-7(5-6-10)9(8)11/h2-4,11H,5H2,1H3
(3)InChIKey: HGPGOFBJMBBPAX-UHFFFAOYAA