-
Name
1-BENZYL-AZETIDINE-3-CARBOXYLIC ACID
- EINECS
- CAS No. 94985-27-0
- Article Data7
- CAS DataBase
- Density 1.253 g/cm3
- Solubility
- Melting Point
- Formula C11H13NO2
- Boiling Point 327.5 °C at 760 mmHg
- Molecular Weight 191.23
- Flash Point 151.9 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1-BENZYL-AZETIDINE-3-CARBOXYLIC ACID;1-Benzyl-3-azetidinecarboxylic acid;3-Azetidinecarboxylic acid, 1-(phenylmethyl)-;1-Benzylazetane-3-carboxylic acid, 1-Benzyl-3-carboxyazetidine
- PSA 40.54000
- LogP 1.14090
1-Benzyl-3-azetidinecarboxylic acid Specification
The systematic name of 1-Benzyl-3-azetidinecarboxylic acid is 1-benzylazetidine-3-carboxylic acid. With the CAS registry number 94985-27-0, it is also named as 3-Azetidinecarboxylicacid, 1-(phenylmethyl)-. The product's molecular formula is C11H13NO2 and its molecular weight is 191.23.
The other characteristics of 1-Benzyl-3-azetidinecarboxylic acid can be summarized as: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.43; (4)ACD/LogD (pH 7.4): -1.43; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (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: 29.54 Å2; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 52.67 cm3; (15)Molar Volume: 152.5 cm3; (16)Polarizability: 20.88×10-24cm3; (17)Surface Tension: 57.9 dyne/cm; (18)Density: 1.253 g/cm3; (19)Flash Point: 151.9 °C; (20)Enthalpy of Vaporization: 60.15 kJ/mol; (21)Boiling Point: 327.5 °C at 760 mmHg; (22)Vapour Pressure: 8.13E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)C2CN(Cc1ccccc1)C2
(2)InChI:InChI=1/C11H13NO2/c13-11(14)10-7-12(8-10)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
(3)InChIKey:XVFKOLZJNKMHNL-UHFFFAOYAB
(4)Std. InChI:InChI=1S/C11H13NO2/c13-11(14)10-7-12(8-10)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
(5)Std. InChIKey:XVFKOLZJNKMHNL-UHFFFAOYSA-N
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