CAS No.597-33-1,3-chloro-2-methylpropane-1,2-diol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	597-33-1
Name:	3-chloro-2-methylpropane-1,2-diol
Article Data:	9

Formula:	C₄H₉ClO₂
Molecular Weight:	124.567
Synonyms:	1-Chloro-2-methyl-2,3-propanediol;2-Methyl-3-chloro-1,2-propanediol;3-Chloro-2-methyl-1,2-propanediol;NSC 3711;
EINECS:	209-897-5
Density:	1.233 g/cm³
Boiling Point:	256.8 °C at 760 mmHg
Flash Point:	109.1 °C
PSA:	40.46000
LogP:	-0.03150

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Specification

This chemical is called 3-Chloro-2-methylpropane-1,2-diol, and it can also be named as 1,2-propanediol, 3-chloro-2-methyl-. With the molecular formula of C₄H₉ClO₂, its molecular weight is 124.57. The CAS registry number of this chemical is 597-33-1.

Other characteristics of the 3-Chloro-2-methylpropane-1,2-diol can be summarised as followings: (1)ACD/LogP: -0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.41; (4)ACD/LogD (pH 7.4): -0.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.27; (8)ACD/KOC (pH 7.4): 14.27; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 28.46 cm³; (15)Molar Volume: 101 cm³; (16)Polarizability: 11.28×10^-24cm³; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.233 g/cm³; (19)Flash Point: 109.1 °C; (20)Enthalpy of Vaporization: 57.42 kJ/mol; (21)Boiling Point: 256.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00226 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: ClCC(O)(C)CO
2.InChI: InChI=1/C4H9ClO2/c1-4(7,2-5)3-6/h6-7H,2-3H2,1H3
3.InChIKey: AVVXLRRTQZKHSP-UHFFFAOYAJ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD	oral	> 500mg/kg (500mg/kg)		National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 9, 1953.