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Basic Information
CAS No.: 613657-34-4
Name: 3-[[(3-CHLORO-4-FLUOROPHENYL)SULFONYL]AMINO]PROPANOIC ACID
Molecular Structure:
Molecular Structure of 613657-34-4 (3-[[(3-CHLORO-4-FLUOROPHENYL)SULFONYL]AMINO]PROPANOIC ACID)
Formula: C9H9ClFNO4S
Molecular Weight: 281.6885
Synonyms: N-[(3-Chloro-4-fluorophenyl)sulfonyl]-β-alanine;
Density: 1.532 g/cm3
Boiling Point: 468.1 °C at 760 mmHg
Flash Point: 236.9 °C
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Specification

The CAS registry number of b-Alanine,N-[(3-chloro-4-fluorophenyl)sulfonyl]- is 613657-34-4. This chemical's molecular formula is C9H9ClFNO4S and molecular weight is 281.6885. What's more, its systematic name is N-[(3-Chloro-4-fluorophenyl)sulfonyl]-β-alanine.

Physical properties about the b-Alanine,N-[(3-chloro-4-fluorophenyl)sulfonyl]- are: (1) ACD/LogP: 2.17; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.7; (4) ACD/BCF (pH 5.5): 1; (5) ACD/BCF (pH 7.4): 1; (6) ACD/KOC (pH 5.5): 12.18; (7) ACD/KOC (pH 7.4): 1; (8) #H bond acceptors: 5; (9) #H bond donors: 2; (10) #Freely Rotating Bonds: 4; (11) Polar Surface Area: 72.06 Å2; (12) Index of Refraction: 1.563; (13) Molar Refractivity: 59.7 cm3; (14) Molar Volume: 183.8 cm3; (15) Polarizability: 23.66×10-24 cm3; (16)Surface Tension: 54 dyne/cm; (17) Density: 1.532 g/cm3; (18) Flash Point: 236.9 °C; (19) Enthalpy of Vaporization: 76.93 kJ/mol; (20) Boiling Point: 468.1 °C at 760 mmHg; (21) Vapour Pressure: 1.46E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccc(cc1Cl)S(=O)(=O)NCCC(=O)O
(2) InChI: InChI=1/C9H9ClFNO4S/c10-7-5-6(1-2-8(7)11)17(15,16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)
(3) InChIKey: QWDZIHCJRBNTMS-UHFFFAOYAJ