Name: 4-(2-THIENYL)BENZOIC ACID
SKU: 29886-62-2

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Basic Information

Molecular Structure:
CAS No.:	29886-62-2
Name:	4-(2-THIENYL)BENZOIC ACID
Article Data:	13

Formula:	C₁₁H₈O₂S
Molecular Weight:	204.249
Synonyms:	Benzoicacid, p-2-thienyl- (8CI);4-(2-Thienyl)benzoic acid;4-(Thien-2-yl)benzene-1-carboxylic acid;4-(Thiophen-2-yl)benzoic acid;
Density:	1.303 g/cm³
Melting Point:	240 °C
Boiling Point:	372.8 °C at 760 mmHg
Flash Point:	179.3 °C
Hazard Symbols:	Xi，Xn
Risk Codes:	22
PSA:	65.54000
LogP:	3.11330

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Specification

This chemical is called Benzoic acid, 4-(2-thienyl)-, and its systematic name is 4-(thiophen-2-yl)benzoic acid. With the molecular formula of C₁₁H₈O₂S, its molecular weight is 204.25. The CAS registry number of this chemical is 29886-62-2.

Other characteristics of the Benzoic acid, 4-(2-thienyl)- can be summarised as followings: (1)ACD/LogP: 3.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 15.03; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 103.81; (8)ACD/KOC (pH 7.4): 2.8; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.54 Å²; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 56.15 cm³; (15)Molar Volume: 156.7 cm³; (16)Polarizability: 22.26×10^-24cm³; (17)Surface Tension: 54.5 dyne/cm; (18)Density: 1.303 g/cm³; (19)Flash Point: 179.3 °C; (20)Enthalpy of Vaporization: 65.4 kJ/mol; (21)Boiling Point: 372.8 °C at 760 mmHg; (22)Vapour Pressure: 3.23E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c2ccc(c1sccc1)cc2
2.InChI: InChI=1/C11H8O2S/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H,(H,12,13)
3.InChIKey: CVDUBQJEQNRCIZ-UHFFFAOYAI