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100538-35-0

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Basic Information
CAS No.: 100538-35-0
Name: 3'-FORMYL[1,1'-BIPHENYL]-2-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 100538-35-0 (3'-FORMYL[1,1'-BIPHENYL]-2-CARBOXYLIC ACID)
Formula: C14H10O3
Molecular Weight: 226.232
Synonyms: 2-Biphenylcarboxylicacid, 3'-formyl- (6CI);
Density: 1.264 g/cm3
Melting Point: 111 °C
Boiling Point: 412.2 °C at 760 mmHg
Flash Point: 217.3 °C
Hazard Symbols: IrritantXi
PSA: 54.37000
LogP: 2.86430
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Specification

The [1,1'-Biphenyl]-2-carboxylicacid, 3'-formyl-, with its CAS registry number 100538-35-0, has the systematic name of 3'-formylbiphenyl-2-carboxylic acid. And it has the molecular formula of C14H10O3 and the molecular weight of 226.23. In addition, this is a kind of irritant chemical which may cause inflammation to the skin or other mucous membranes, so you should be very careful while using.  

The characteristics of [1,1'-Biphenyl]-2-carboxylicacid, 3'-formyl- are as follows: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.19; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 64.52 cm3; (15)Molar Volume: 178.9 cm3; (16)Polarizability: 25.58×10-24cm3; (17)Surface Tension: 55.2 dyne/cm; (18)Density: 1.264 g/cm3; (19)Flash Point: 217.3 °C; (20)Enthalpy of Vaporization: 70.1 kJ/mol; (21)Boiling Point: 412.2 °C at 760 mmHg; (22)Vapour Pressure: 1.55E-07 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=Cc1cc(ccc1)c2ccccc2C(=O)O
(2)InChI:InChI=1/C14H10O3/c15-9-10-4-3-5-11(8-10)12-6-1-2-7-13(12)14(16)17/h1-9H,(H,16,17) 
(3)InChIKey:ZNULJIUYCWDSRX-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C14H10O3/c15-9-10-4-3-5-11(8-10)12-6-1-2-7-13(12)14(16)17/h1-9H,(H,16,17)
(5)Std. InChIKey:ZNULJIUYCWDSRX-UHFFFAOYSA-N