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17781-31-6

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Basic Information
CAS No.: 17781-31-6
Name: alpha,alpha-bis(4-chlorophenyl)pyridine-3-methanol
Article Data: 6
Molecular Structure:
Molecular Structure of 17781-31-6 (alpha,alpha-bis(4-chlorophenyl)pyridine-3-methanol)
Formula: C18H13Cl2NO
Molecular Weight: 330.213
Synonyms: Bis(4-chlorophenyl)(pyridin-3-yl)methanol;
EINECS: 241-761-0
Density: 1.334 g/cm3
Boiling Point: 485.3 °C at 760 mmHg
Flash Point: 247.3 °C
PSA: 33.12000
LogP: 4.67260
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Specification

The 3-Pyridinemethanol, a,a-bis(4-chlorophenyl)-, with the CAS registry number 17781-31-6, is also known as Bis(4-chlorophenyl)(pyridin-3-yl)methanol. Its EINECS registry number is 241-761-0. This chemical's molecular formula is C18H13Cl2NO and molecular weight is 330.2079. Its Classification Codes are Agricultural Chemical; Drug/Therapeutic Agent; Fungicide, bactericide, wood preservative; Out-dated pesticide.

Physical properties about 3-Pyridinemethanol, a,a-bis(4-chlorophenyl)- are: (1)ACD/LogP: 4.29; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.22; (4)ACD/LogD (pH 7.4): 4.28; (5)ACD/BCF (pH 5.5): 922.22; (6)ACD/BCF (pH 7.4): 1061.01; (7)ACD/KOC (pH 5.5): 4428.73; (8)ACD/KOC (pH 7.4): 5095.23; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 22.12 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 88.95 cm3; (15)Molar Volume: 247.4 cm3; (16)Polarizability: 35.26×10-24 cm3; (17)Surface Tension: 52.8 dyne/cm; (18)Density: 1.334 g/cm3; (19)Flash Point: 247.3 °C; (20)Enthalpy of Vaporization: 79.08 kJ/mol; (21)Boiling Point: 485.3 °C at 760 mmHg; (22)Vapour Pressure: 3.12E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(cc1)C(O)(c2ccc(Cl)cc2)c3cccnc3
(2) InChI: InChI=1/C18H13Cl2NO/c19-16-7-3-13(4-8-16)18(22,15-2-1-11-21-12-15)14-5-9-17(20)10-6-14/h1-12,22H
(3) InChIKey: NBNTWDUNCHRWMT-UHFFFAOYAS

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 5gm/kg (5000mg/kg)   Farm Chemicals Handbook. Vol. -, Pg. C230, 1991.