Name: 3-METHYLINDENE-2-CARBOXYLIC ACID
SKU: 34225-81-5

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Basic Information

Molecular Structure:
CAS No.:	34225-81-5
Name:	3-METHYLINDENE-2-CARBOXYLIC ACID
Article Data:	9

Formula:	C₁₁H₁₀O₂
Molecular Weight:	174.199
Synonyms:	Indene-2-carboxylicacid, 3-methyl- (8CI);3-Methyl-1H-indene-2-carboxylic acid;3-Methylindene-2-carboxylic acid;
EINECS:	251-888-3
Density:	1.243 g/cm³
Melting Point:	201-203 °C
Boiling Point:	306.9 °C at 760 mmHg
Flash Point:	141.9 °C
PSA:	37.30000
LogP:	2.10080

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Specification

The cas register number of 3-Methylindene-2-carboxylic acid is 34225-81-5. It also can be called as 1H-indene-2-carboxylic acid, 3-methyl- and the Systematic name about this chemical is 3-methyl-1H-indene-2-carboxylic acid.

Physical properties about 3-Methylindene-2-carboxylic acid are: (1)ACD/LogP: 3.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 5.68; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 41.74; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3Å²; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 48.83 cm³; (15)Molar Volume: 140 cm³; (16)Surface Tension: 51.4 dyne/cm; (17)Density: 1.243 g/cm³; (18)Flash Point: 141.9 °C; (19)Enthalpy of Vaporization: 57.8 kJ/mol; (20)Boiling Point: 306.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000327 mmHg at 25°C.

Uses of 3-Methylindene-2-carboxylic acid: It reacts with 3-amino-5-(2-fluoro-phenyl)-1,3-dihydro-benzo[e][1,4]diazepin-2-one to get 3-methyl-1H-indene-2-carboxylic acid [5-(2-fluoro-phenyl)-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-amide. This reaction needs solvent dimethylformamide. The yield is 70 %.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(O)\C2=C(\c1ccccc1C2)C
2.InChI: InChI=1/C11H10O2/c1-7-9-5-3-2-4-8(9)6-10(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)
3.InChIKey: RONBYWGSEXDEKC-UHFFFAOYAC
4.Std. InChI: InChI=1S/C11H10O2/c1-7-9-5-3-2-4-8(9)6-10(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)