-
Name
Methyl 2-amino-4,5-difluorobenzoate
- EINECS
- CAS No. 207346-42-7
- Article Data5
- CAS DataBase
- Density 1.355 g/cm3
- Solubility
- Melting Point
- Formula C8H7F2NO2
- Boiling Point 274.1 °C at 760 mmHg
- Molecular Weight 187.146
- Flash Point 119.5 °C
- Transport Information
- Appearance light yellow crystalline
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 2-Amino-4,5-difluorobenzoicacid methyl ester;Methyl 2-amino-4,5-difluorobenzoate;
- PSA 52.32000
- LogP 1.91480
Methyl 2-amino-4,5-difluorobenzoate Specification
The IUPAC name of Methyl 2-amino-4,5-difluorobenzoate is methyl 2-amino-4,5-difluorobenzoate. With the CAS registry number 207346-42-7, it is also named as Benzoic acid, 2-amino-4,5-difluoro-, methyl ester. The product's categories are Aminoacid; Phenylacetic acid; Esters; Phenyls & Phenyl-Het. Besides, it is light yellow crystalline. In addition, its molecular formula is C8H7F2NO2 and molecular weight is 187.14.
The other characteristics of Methyl 2-amino-4,5-difluorobenzoate can be summarized as: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.84; (5)ACD/BCF (pH 5.5): 85.3; (6)ACD/BCF (pH 7.4): 85.3; (7)ACD/KOC (pH 5.5): 839; (8)ACD/KOC (pH 7.4): 839.05; (9)H bond acceptors: 3; (10)H bond donors: 2; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.32 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 42.24 cm3; (15)Molar Volume: 138 cm3; (16)Polarizability: 16.74×10-24cm3; (17)Surface Tension: 42.3 dyne/cm; (18)Density: 1.355 g/cm3; (19)Flash Point: 119.5 °C; (20)Enthalpy of Vaporization: 51.24 kJ/mol; (21)Boiling Point: 274.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00553 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OC)c1cc(F)c(F)cc1N
(2)InChI:InChI=1/C8H7F2NO2/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3H,11H2,1H3
(3)InChIKey:VIAQNTRKUPBQKR-UHFFFAOYAW
(4)Std. InChI:InChI=1S/C8H7F2NO2/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3H,11H2,1H3
(5)Std. InChIKey:VIAQNTRKUPBQKR-UHFFFAOYSA-N
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