2-Benzylisoindoline-4-carboxylic acid supplier

Name
2-BENZYLISOINDOLINE-4-CARBOXYLICACID
EINECS
CAS No. 127169-17-9
Density 1.264 g/cm³
Solubility
Melting Point
Formula C₁₆H₁₅NO₂
Boiling Point 406.369 °C at 760 mmHg
Molecular Weight 253.30
Flash Point 199.565 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-BENZYLISOINDOLINE-4-CARBOXYLICACID;2-benzyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
PSA 40.54000
LogP 2.83850

2-Benzylisoindoline-4-carboxylic acid 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

Product Name

2-BENZYLISOINDOLINE-4-CARBOXYLICACID

2-Benzylisoindoline-4-carboxylic acid Specification

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