-
Name
3-(2-Methoxyphenyl)-5-methyl-2,3-dihydroisoxazole-4-carboxylic acid
- EINECS
- CAS No. 93041-44-2
- Article Data6
- CAS DataBase
- Density 1.268 g/cm3
- Solubility
- Melting Point
- Formula C12H13NO4
- Boiling Point 362.6 °C at 760 mmHg
- Molecular Weight 233.224
- Flash Point 173.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 4-Isoxazolecarboxylicacid, 3-(o-methoxyphenyl)-5-methyl- (7CI);4-isoxazolecarboxylic acid, 2,3-dihydro-3-(2-methoxyphenyl)-5-methyl-;3-(2-Methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carboxylic acid;
- PSA 72.56000
- LogP 2.35680
3-(2-Methoxyphenyl)-5-methyl-2,3-dihydroisoxazole-4-carboxylic acid Specification
The 3-(2-Methoxyphenyl)-5-methyl-2,3-dihydroisoxazole-4-carboxylic acid, with the CAS registry number 93041-44-2, has the systematic name of 4-isoxazolecarboxylic acid, 2,3-dihydro-3-(2-methoxyphenyl)-5-methyl. And the molecular formula of the chemical is C12H13NO4.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.51; (4)ACD/BCF (pH 5.5): 4.82; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 56.69; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 67.79 Å2; (12)Index of Refraction: 1.563; (13)Molar Refractivity: 60.32 cm3; (14)Molar Volume: 185.4 cm3; (15)Polarizability: 23.91×10-24cm3; (16)Surface Tension: 45.5 dyne/cm; (17)Density: 1.268 g/cm3; (18)Flash Point: 173.1 °C; (19)Enthalpy of Vaporization: 64.21 kJ/mol; (20)Boiling Point: 362.6 °C at 760 mmHg; (21)Vapour Pressure: 6.81E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC1=C(C(NO1)c2ccccc2OC)C(=O)O
(2)InChI: InChI=1/C12H13NO4/c1-7-10(12(14)15)11(13-17-7)8-5-3-4-6-9(8)16-2/h3-6,11,13H,1-2H3,(H,14,15)
(3)InChIKey: ZYSPUBDATORSTC-UHFFFAOYAK
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