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1H-Isoindole-4-carboxylicacid, 2,3-dihydro-2-(phenylmethyl)- (127169-17-9)

Identification
Name:1H-Isoindole-4-carboxylicacid, 2,3-dihydro-2-(phenylmethyl)-
Synonyms:2-BENZYLISOINDOLINE-4-CARBOXYLICACID
CAS:127169-17-9
Molecular Formula: C16H15 N O2
Molecular Weight: 0
InChI: InChI=1/C16H15NO2/c18-16(19)14-8-4-7-13-10-17(11-15(13)14)9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,18,19)
Molecular Structure: (C16H15NO2) 2-BENZYLISOINDOLINE-4-CARBOXYLICACID
Properties
Flash Point: 199.6°C
Boiling Point: 406.4°Cat760mmHg
Density:1.263g/cm3
Refractive index:1.654
Specification:

This chemical is called 2-Benzylisoindoline-4-carboxylic acid, and its systematic name is 2-benzyl-2,3-dihydro-1H-isoindole-4-carboxylic acid. With the molecular formula of C16H15NO2, its molecular weight is 253.30. The CAS registry number of this chemical is 127169-17-9, and its product category is Chiral Chemical.

Other characteristics of the 2-Benzylisoindoline-4-carboxylic acid can be summarised as followings: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 40.54 Å2; (12)Index of Refraction: 1.654; (13)Molar Refractivity: 73.478 cm3; (14)Molar Volume: 200.418 cm3; (15)Polarizability: 29.129×10-24cm3; (16)Surface Tension: 58.03 dyne/cm; (17)Density: 1.264 g/cm3; (18)Flash Point: 199.565 °C; (19)Enthalpy of Vaporization: 69.394 kJ/mol; (20)Boiling Point: 406.369 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: OC(=O)c1cccc2CN(Cc12)Cc3ccccc3
(2)InChI: InChI=1/C16H15NO2/c18-16(19)14-8-4-7-13-10-17(11-15(13)14)9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,18,19)
(3)InChIKey: FCHOYDWTQYAPDZ-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C16H15NO2/c18-16(19)14-8-4-7-13-10-17(11-15(13)14)9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,18,19)
(5)Std. InChIKey: FCHOYDWTQYAPDZ-UHFFFAOYSA-N

Flash Point: 199.6°C
Safety Data