CAS No.110567-21-0,(1S, 2R)-2-(Benzyloxymethyl)-1-hydroxy-3-cyclopentene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	110567-21-0
Name:	(1S, 2R)-2-(Benzyloxymethyl)-1-hydroxy-3-cyclopentene
Article Data:	16

Formula:	C₁₃H₁₆O₂
Molecular Weight:	204.269
Synonyms:	3-Cyclopenten-1-ol,2-[(phenylmethoxy)methyl]-, (1S-trans)-;
EINECS:	1806241-263-5
Density:	1.112 g/cm³
Boiling Point:	318.906 °C at 760 mmHg
Flash Point:	135.492 °C
PSA:	29.46000
LogP:	2.14020

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Specification

The 3-Cyclopenten-1-ol,2-[(phenylmethoxy)methyl]-, (1S,2R)-, with the CAS registry number 110567-21-0, is also known as (1S,2R)-2-[(Benzyloxy)methyl]-3-cyclopenten-1-ol. This chemical's molecular formula is C₁₃H₁₆O₂ and molecular weight is 204.26. What's more, its IUPAC name is called (1S,2R)-2-(Phenylmethoxymethyl)cyclopent-3-en-1-ol.

Physical properties about 3-Cyclopenten-1-ol,2-[(phenylmethoxy)methyl]-, (1S,2R)- are: (1)ACD/LogP: 1.809; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 13.97; (6)ACD/BCF (pH 7.4): 13.97; (7)ACD/KOC (pH 5.5): 229.79; (8)ACD/KOC (pH 7.4): 229.79; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.46 Å²; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 59.812 cm³; (15)Molar Volume: 183.632 cm³; (16)Polarizability: 23.711×10^-24cm³; (17)Surface Tension: 44.484 dyne/cm; (18)Density: 1.112 g/cm³; (19)Flash Point: 135.492 °C; (20)Enthalpy of Vaporization: 59.168 kJ/mol; (21)Boiling Point: 318.906 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O[C@H]2C\C=C/[C@@H]2COCc1ccccc1
(2) InChI: InChI=1S/C13H16O2/c14-13-8-4-7-12(13)10-15-9-11-5-2-1-3-6-11/h1-7,12-14H,8-10H2/t12-,13+/m1/s1
(3) InChIKey: WACMQXMZXZTKIV-OLZOCXBDSA-N