CAS No.1010-48-6,3-(DICHLOROMETHYL)PYRIDINE HCL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1010-48-6
Name:	3-(DICHLOROMETHYL)PYRIDINE HCL
Article Data:	41

Formula:	C₁₁H₁₄O₂
Molecular Weight:	178.231
Synonyms:	b-Phenylisovaleric acid;
Density:	1.065 g/cm³
Melting Point:	60°C
Boiling Point:	286.6 °C at 760 mmHg
Flash Point:	183.8 °C
PSA:	37.30000
LogP:	2.43890

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Specification

The Benzenepropanoic acid, b,b-dimethyl-, with the CAS registry number 1010-48-6, is also known as b-Phenylisovaleric acid. This chemical's molecular formula is C₁₁H₁₄O₂ and molecular weight is 178.2277. Its IUPAC name is called 3-methyl-3-phenylbutanoic acid. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties of Benzenepropanoic acid, b,b-dimethyl-: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.66; (4)ACD/LogD (pH 7.4): -0.14; (5)ACD/BCF (pH 5.5): 6.68; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 76.57; (8)ACD/KOC (pH 7.4): 1.21; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.519; (13)Molar Refractivity: 50.83 cm³; (14)Molar Volume: 167.2 cm³; (15)Surface Tension: 38.6 dyne/cm; (16)Density: 1.065 g/cm³; (17)Flash Point: 183.8 °C; (18)Enthalpy of Vaporization: 55.53 kJ/mol; (19)Boiling Point: 286.6 °C at 760 mmHg; (20)Vapour Pressure: 0.00122 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-methyl-3-phenyl-butyronitrile. This reaction will need solvent aq. H₂SO₄. The reaction time is 48 hours by heating. The yield is about 90%.

Uses of Benzenepropanoic acid, b,b-dimethyl-: it can be used to produce 4-hydroxy-2-methyl-2-phenyl-butane. This reaction will need reagent LiAlH₄, diethyl ether.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(CC(=O)O)C1=CC=CC=C1
(2)InChI: InChI=1S/C11H14O2/c1-11(2,8-10(12)13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,13)
(3)InChIKey: JTZZMXVIHNHASS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	unreported	1550mg/kg (1550mg/kg)		Farmaco, Edizione Scientifica. Vol. 16, Pg. 23, 1961.