CAS No.1199-20-8,3-Phenylbut-2-enoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1199-20-8
Name:	3-Phenylbut-2-enoic acid
Article Data:	12

Formula:	C₁₀H₁₀O₂
Molecular Weight:	162.188
Synonyms:	Cinnamicacid, b-methyl- (6CI,7CI,8CI);3-Phenylbut-2-enoic acid;3-Phenylcrotonic acid;NSC 16625;b-Methylcinnamic acid;
EINECS:	221-199-2
Density:	1.119 g/cm³
Melting Point:	91 - 93 °C
Boiling Point:	281.926 °C at 760 mmHg
Flash Point:	188.218 °C
PSA:	37.30000
LogP:	2.17450

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Specification

The cas register number of 3-Phenylbut-2-enoic acid is 1199-20-8. It also can be called as 2-Butenoic acid, 3-phenyl- and the Systematic name about this chemical is (E)-3-phenylbut-2-enoic acid.

Physical properties about 3-Phenylbut-2-enoic acid are: storage temp: (1)ACD/LogP: 2.97 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.67 ; (4)ACD/LogD (pH 7.4): -0.11 ; (5)ACD/BCF (pH 5.5): 5.35; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 49.51; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3Å²; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 46.98 cm³; (15)Molar Volume: 144.8 cm³; (16)Surface Tension: 43.5 dyne/cm; (17)Density: 1.119 g/cm³; (18)Flash Point: 188.2 °C; (19)Enthalpy of Vaporization: 55 kJ/mol; (20)Boiling Point: 281.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00164 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(O)\C=C(\c1ccccc1)C
2.InChI: InChI=1/C10H10O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+
3.InChIKey: PEXWJYDPDXUVSV-BQYQJAHWBA
4.Std. InChI: InChI=1S/C10H10O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+.