Basic information
- Name:
Benzenemethanamine,3-fluoro-a-methyl-, (aS)-
- Superlist Name:
- (S)-1-(3-Fluorophenyl)ethanamine
- CAS No.:
444643-09-8
- Molecular Structure:
- Formula:
- C8H10FN
- Molecular Weight:
- 139.17
- Synonyms:
- (1S)-1-(3-Fluorophenyl)ethanamine;(1S)-1-(3-Fluorphenyl)ethanamin;benzenemethanamine, 3-fluoro-α-methyl-, (alphaS)-;
- Density:
- 1.063 g/cm3
- Boiling Point:
- 182.6 °C at 760 mmHg
- Flash Point:
- 72.1 °C
- Hazard Symbols:
Xi
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Specification
The (S)-1-(3-Fluorophenyl)ethanamine, with the CAS registry number 444643-09-8, has the systematic name and IUPAC name of (1S)-1-(3-fluorophenyl)ethanamine. It is also called benzenemethanamine, 3-fluoro-α-methyl-, (alphaS)-. And the molecular formula of the chemical is C8H10FN.
The characteristics of (S)-1-(3-Fluorophenyl)ethanamine are as followings: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.56; (4)ACD/LogD (pH 7.4): -0.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.39; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 39.33 cm3; (15)Molar Volume: 130.8 cm3; (16)Polarizability: 15.59×10-24cm3; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 1.063 g/cm3; (19)Flash Point: 72.1 °C; (20)Enthalpy of Vaporization: 41.88 kJ/mol; (21)Boiling Point: 182.6 °C at 760 mmHg; (22)Vapour Pressure: 0.804 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1cc(ccc1)[C@@H](N)C
(2)InChI: InChI=1/C8H10FN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3/t6-/m0/s1
(3)InChIKey: ASNVMKIDRJZXQZ-LURJTMIEBC
