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