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3-Benzyloxycyclobutanecarboxylic acid

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Name

3-Benzyloxycyclobutanecarboxylic acid

EINECS N/A
CAS No. 4958-02-5 Density 1.199 g/cm3
PSA 46.53000 LogP 2.06640
Solubility N/A Melting Point N/A
Formula C12H14O3 Boiling Point 352.675 °C at 760 mmHg
Molecular Weight 206.241 Flash Point 136.744 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36
Molecular Structure Molecular Structure of 4958-02-5 (3-benzyloxy-cyclobutanecarboxylic acid) Hazard Symbols Xi
Synonyms

3-Benzyloxy-cyclobutanecarboxylicacid;6-Methylpyridazin-3-amine;

Article Data 12

3-Benzyloxycyclobutanecarboxylic acid Specification

The systematic name of this chemical is 3-(benzyloxy)cyclobutanecarboxylic acid. With the CAS registry number 4958-02-5, it is also named as Cyclobutanecarboxylic acid, 3-(phenylmethoxy)-. The formula is C12H14O3 and molecular weight is 206.23776. Additioanlly, this chemical should be avoided direct sunshine.

The other characteristics of 3-Benzyloxy-cyclobutanecarboxylic acid can be summarized as: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 22; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 46.53 Å2; (12)Index of Refraction: 1.562; (13)Molar Refractivity: 55.839 cm3; (14)Molar Volume: 172.065 cm3; (15)Polarizability: 22.136×10-24 cm3; (16)Surface Tension: 48.035 dyne/cm; (17)Density: 1.199 g/cm3; (18)Flash Point: 136.744 °C; (19)Enthalpy of Vaporization: 63.053 kJ/mol; (20)Boiling Point: 352.675 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:OC(=O)C2CC(OCc1ccccc1)C2
2. InChI:InChI=1/C12H14O3/c13-12(14)10-6-11(7-10)15-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14) 
3. InChIKey:YNNOFVDQHAHVFG-UHFFFAOYAM
4. Std. InChI:InChI=1S/C12H14O3/c13-12(14)10-6-11(7-10)15-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14) 
5. Std. InChIKey:YNNOFVDQHAHVFG-UHFFFAOYSA-N

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