CAS No.39774-18-0,4-CHLOROBENZOIN Suppliers

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Basic Information

Molecular Structure:
CAS No.:	39774-18-0
Name:	4-CHLOROBENZOIN
Article Data:	13

Formula:	C₁₄H₁₁ClO₂
Molecular Weight:	246.693
Synonyms:	Benzoin,4-chloro- (3CI);4-Chlorobenzoin;
Density:	1.286 g/cm³
Melting Point:	89-93 °C
Boiling Point:	407.098 °C at 760 mmHg
Flash Point:	200.006 °C
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	36/37
PSA:	37.30000
LogP:	3.25630

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Specification

The Ethanone,1-(4-chlorophenyl)-2-hydroxy-2-phenyl-, with the CAS registry number 39774-18-0, is also known as 4-Chlorobenzoin. This chemical's molecular formula is C₁₄H₁₁ClO₂ and molecular weight is 246.69. What's more, its IUPAC name and systematic name are the same which is called 1-(4-Chlorophenyl)-2-hydroxy-2-phenylethanone. When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health if swallowed. Therefore, you should wear suitable protective clothing and gloves.

Physical properties about Ethanone,1-(4-chlorophenyl)-2-hydroxy-2-phenyl-: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 81; (6)ACD/BCF (pH 7.4): 81; (7)ACD/KOC (pH 5.5): 810; (8)ACD/KOC (pH 7.4): 810; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 37.3 Å²; (13) Index of Refraction: 1.618; (14)Molar Refractivity: 67.201 cm³; (15) Molar Volume: 191.871 cm³; (16)Surface Tension: 52.253 dyne/cm; (17)Density: 1.286 g/cm³; (18)Flash Point: 200.006 °C; (19)Enthalpy of Vaporization: 69.481 kJ/mol; (20)Boiling Point: 407.098 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C; (22)Melting point: 89-93 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(Cl)cc1)C(O)c2ccccc2
(2) InChI: InChI=1/C14H11ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9,13,16H
(3) InChIKey: XYUKKJIDPMMCMJ-UHFFFAOYAI