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| CAS No.: | 4958-02-5 |
|---|---|
| Name: | 3-benzyloxy-cyclobutanecarboxylic acid |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C12H14O3 |
| Molecular Weight: | 206.241 |
| Synonyms: | 3-Benzyloxy-cyclobutanecarboxylicacid;6-Methylpyridazin-3-amine; |
| Density: | 1.199 g/cm3 |
| Boiling Point: | 352.675 °C at 760 mmHg |
| Flash Point: | 136.744 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 46.53000 |
| LogP: | 2.06640 |
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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