-
Name
1-Benzylazetidin-3-ol
- EINECS
- CAS No. 54881-13-9
- Article Data13
- CAS DataBase
- Density 1.189 g/cm3
- Solubility
- Melting Point 64-65 °C
- Formula C10H13NO
- Boiling Point 259.17 °C at 760 mmHg
- Molecular Weight 163.219
- Flash Point 105.864 °C
- Transport Information
- Appearance
- Safety 26-36
- Risk Codes 36/37/38
-
Molecular Structure
- Hazard Symbols Xi
- Synonyms 1-Benzyl-3-hydroxyazetidine;1-Benzyl-3-hydroxyazetidine;
- PSA 23.47000
- LogP 0.80100
1-Benzylazetidin-3-ol Specification
The IUPAC name of 3-Azetidinol,1-(phenylmethyl)- is 1-benzylazetidin-3-ol. With the CAS registry number 54881-13-9, it is also named as 1-Benzyl-3-hydroxyazetidine. The product's category is Heterocyclic Compounds. It should be stored in closed conainer in a cool, dry place. In addition, its molecular formula is C10H13NO and molecular weight is 163.22.
The other characteristics of 3-Azetidinol,1-(phenylmethyl)- can be summarized as: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1.132; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 3.478; (6)ACD/KOC (pH 5.5): 1.566; (7)ACD/KOC (pH 7.4): 66.607; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 23.47 Å2; (12)Index of Refraction: 1.619; (13)Molar Refractivity: 48.159 cm3; (14)Molar Volume: 137.329 cm3; (15)Polarizability: 19.092×10-24cm3; (16)Surface Tension: 56.012 dyne/cm; (17)Density: 1.189 g/cm3; (18)Flash Point: 105.864 °C; (19)Enthalpy of Vaporization: 52.488 kJ/mol; (20)Boiling Point: 259.17 °C at 760 mmHg; (21)Vapour Pressure: 0.007 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1ccc(cc1)CN2CC(C2)O
(2)InChI: InChI=1/C10H13NO/c12-10-7-11(8-10)6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2
(3)InChIKey: JOXQHYFVXZZGQZ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C10H13NO/c12-10-7-11(8-10)6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2
(5)Std. InChIKey: JOXQHYFVXZZGQZ-UHFFFAOYSA-N
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