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312517-86-5

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Basic Information
CAS No.: 312517-86-5
Name: 4-(FURAN-2-YLMETHYLSULFANYLMETHYL)-BENZOIC ACID
Molecular Structure:
Molecular Structure of 312517-86-5 (4-(FURAN-2-YLMETHYLSULFANYLMETHYL)-BENZOIC ACID)
Formula: C13H12O3S
Molecular Weight: 248.3
Synonyms: 4-{[(2-Furylmethyl)sulfanyl]methyl}benzoic acid;benzoic acid, 4-[[(2-furanylmethyl)thio]methyl]-;4-(Furan-2-ylmethylsulfanylmethyl)-benzoic acid;
Density: 1.291 g/cm3
Boiling Point: 408.5 °C at 760 mmHg
Flash Point: 200.8 °C
Hazard Symbols: IrritantXi
PSA: 75.74000
LogP: 3.41120
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    Benzoic acid,4-[[(2-furanylmethyl)thio]methyl]-

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    4-(FURAN-2-YLMETHYLSULFANYLMETHYL)-BENZOIC ACIDAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The Benzoic acid,4-[[(2-furanylmethyl)thio]methyl]-, with the CAS registry number 312517-86-5, has the systematic name of 4-{[(furan-2-ylmethyl)sulfanyl]methyl}benzoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C13H12O3S.

The characteristics of Benzoic acid,4-[[(2-furanylmethyl)thio]methyl]- are as followings: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 5.75; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 51.69; (8)ACD/KOC (pH 7.4): 1.42; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 64.74 Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 67.51 cm3; (15)Molar Volume: 192.2 cm3; (16)Polarizability: 26.76×10-24cm3; (17)Surface Tension: 54.6 dyne/cm; (18)Density: 1.291 g/cm3; (19)Flash Point: 200.8 °C; (20)Enthalpy of Vaporization: 69.65 kJ/mol; (21)Boiling Point: 408.5 °C at 760 mmHg; (22)Vapour Pressure: 2.1E-07 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1)CSCc2occc2
(2)InChI: InChI=1/C13H12O3S/c14-13(15)11-5-3-10(4-6-11)8-17-9-12-2-1-7-16-12/h1-7H,8-9H2,(H,14,15)
(3)InChIKey: YKWFODPJEKPJPA-UHFFFAOYAK