-
Name
Benzeneaceticacid, 3-amino-2,6-difluoro-, methyl ester
- EINECS
- CAS No. 361336-80-3
- Article Data2
- CAS DataBase
- Density 1.315 g/cm3
- Solubility
- Melting Point
- Formula C9H9F2NO2
- Boiling Point 267.241 °C at 760 mmHg
- Molecular Weight 201.173
- Flash Point 115.424 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-Amino-2,6-difluorobenzeneaceticacid methyl ester;methyl (3-amino-2,6-difluorophenyl)acetate;benzeneacetic acid, 3-amino-2,6-difluoro-, methyl ester;
- PSA 52.32000
- LogP 1.84370
Benzeneaceticacid, 3-amino-2,6-difluoro-, methyl ester Specification
The Benzeneaceticacid, 3-amino-2,6-difluoro-, methyl ester, with the CAS registry number 361336-80-3, has the systematic name of methyl (3-amino-2,6-difluorophenyl)acetate. It belongs to the product category of Pharmacetical, and the molecular formula of the chemical is C9H9F2NO2.
The characteristics of Benzeneaceticacid, 3-amino-2,6-difluoro-, methyl ester are as followings: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 117; (8)ACD/KOC (pH 7.4): 117; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.32 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 46.434 cm3; (15)Molar Volume: 152.939 cm3; (16)Polarizability: 18.408×10-24cm3; (17)Surface Tension: 41.624 dyne/cm; (18)Density: 1.315 g/cm3; (19)Flash Point: 115.424 °C; (20)Enthalpy of Vaporization: 50.526 kJ/mol; (21)Boiling Point: 267.241 °C at 760 mmHg; (22)Vapour Pressure: 0.008 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1c(c(F)ccc1N)CC(=O)OC
(2)InChI: InChI=1/C9H9F2NO2/c1-14-8(13)4-5-6(10)2-3-7(12)9(5)11/h2-3H,4,12H2,1H3
(3)InChIKey: ROSSYYRWJGVZJB-UHFFFAOYAI
Related Products
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- Benzeneaceticacid, 2-nitro-, methyl ester
- Benzeneaceticacid, 3-amino-2,6-difluoro-, methyl ester
- Benzeneaceticacid, 3-chloro-, hydrazide
- Benzeneaceticacid, 3-hydroxy-, ethyl ester
- Benzeneaceticacid, 4-(phenylmethoxy)-, methyl ester
- Benzeneaceticacid, 4-amino-, methyl ester
- Benzeneaceticacid, 4-hydroxy-, hydrazide
- Benzeneaceticacid, 4-hydroxy-3-methyl-
- Benzeneaceticacid, 4-methoxy-2-nitro-
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