b-Alanine,N-[(3-fluorophenyl)sulfonyl]- supplier

Name
3-([(3-FLUOROPHENYL)SULFONYL]AMINO)PROPANOIC ACID
EINECS
CAS No. 690646-10-7
Density 1.438 g/cm³
Solubility
Melting Point
Formula C₉H₁₀FNO₄S
Boiling Point 441.8 °C at 760 mmHg
Molecular Weight 247.247
Flash Point 221 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms N-[(3-Fluorophenyl)sulfonyl]-β-alanine;3-{[(3-Fluorophenyl)sulfonyl]amino}propanoic acid;
PSA 91.85000
LogP 2.05040

b-Alanine,N-[(3-fluorophenyl)sulfonyl]- Specification

The b-Alanine,N-[(3-fluorophenyl)sulfonyl]-, with the CAS registry number 690646-10-7, is also known as 3-{[(3-Fluorophenyl)sulfonyl]amino}propanoic acid. This chemical's molecular formula is C₉H₁₀FNO₄S and molecular weight is 247.2434. What's more, its systematic name is N-[(3-Fluorophenyl)sulfonyl]-β-alanine.

Physical properties about the b-Alanine,N-[(3-fluorophenyl)sulfonyl]- are: (1) ACD/LogP: 1.20; (2) # of Rule of 5 Violations: 0; (3) ACD/BCF (pH 5.5): 1; (4) ACD/BCF (pH 7.4): 1; (5) ACD/KOC (pH 5.5): 3.84; (6) ACD/KOC (pH 7.4): 1; (7) #H bond acceptors: 5; (8) #H bond donors: 2; (9) #Freely Rotating Bonds: 4; (10) Polar Surface Area: 72.06 Å²; (11) Index of Refraction: 1.551; (12) Molar Refractivity: 54.87 cm³; (13) Molar Volume: 171.8 cm³; (14) Polarizability: 21.75×10^-24cm³; (15) Surface Tension: 51.8 dyne/cm; (16) Density: 1.438 g/cm³; (17) Flash Point: 221 °C; (18) Enthalpy of Vaporization: 73.69 kJ/mol; (19) Boiling Point: 441.8 °C at 760 mmHg; (20) Vapour Pressure: 1.39E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(c1cc(F)ccc1)NCCC(=O)O
(2) InChI: InChI=1/C9H10FNO4S/c10-7-2-1-3-8(6-7)16(14,15)11-5-4-9(12)13/h1-3,6,11H,4-5H2,(H,12,13)
(3) InChIKey: VJNJTPCJMBPYFS-UHFFFAOYAN

Product Name

3-([(3-FLUOROPHENYL)SULFONYL]AMINO)PROPANOIC ACID

b-Alanine,N-[(3-fluorophenyl)sulfonyl]- Specification

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