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| CAS No.: | 31729-66-5 |
|---|---|
| Name: | 1-phenylcyclopropanemethanol |
| Molecular Structure: | |
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| Formula: | C10H12O |
| Molecular Weight: | 148.205 |
| Synonyms: | (1-Phenylcyclopropyl)methanol;1-Phenyl-1-(hydroxymethyl)cyclopropane;1-Phenyl-1-cyclopropanemethanol;1-Phenylcyclopropanemethanol; |
| EINECS: | 250-781-9 |
| Density: | 1.102 g/cm3 |
| Boiling Point: | 248.957 °C at 760 mmHg |
| Flash Point: | 113.108 °C |
| PSA: | 20.23000 |
| LogP: | 1.71050 |
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Specification
The Cyclopropanemethanol,1-phenyl-, with the CAS registry number 31729-66-5, is also known as 1-Phenyl-1-(hydroxymethyl)cyclopropane. Its EINECS registry number is 250-781-9. This chemical's molecular formula is C10H12O and molecular weight is 148.2017. What's more, its IUPAC name is (1-Phenylcyclopropyl)methanol.
Physical properties about Cyclopropanemethanol,1-phenyl- are: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.555; (4)ACD/LogD (pH 7.4): 1.555; (5)ACD/BCF (pH 5.5): 8.954; (6)ACD/BCF (pH 7.4): 8.954; (7)ACD/KOC (pH 5.5): 167.135; (8)ACD/KOC (pH 7.4): 167.135; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 44.413 cm3; (15)Molar Volume: 134.426 cm3; (16)Polarizability: 17.607×10-24 cm3; (17)Surface Tension: 50.847 dyne/cm; (18)Density: 1.102 g/cm3; (19)Flash Point: 113.108 °C; (20)Enthalpy of Vaporization: 51.371 kJ/mol; (21)Boiling Point: 248.957 °C at 760 mmHg; (22)Vapour Pressure: 0.012 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc(cc1)C2(CC2)CO
(2) InChI: InChI=1/C10H12O/c11-8-10(6-7-10)9-4-2-1-3-5-9/h1-5,11H,6-8H2
(3) InChIKey: APALRPYIDIBHQN-UHFFFAOYAZ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | > 500 mg/kg (500 mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 12, Pg. 149, 1977. | |
| mouse | LD50 | oral | > 1 gm/kg (1000 mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 12, Pg. 149, 1977. |