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1133-49-9

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Basic Information
CAS No.: 1133-49-9
Name: 1-CHLOROMETHYL-2,3,4-TRIMETHOXYBENZENE
Article Data: 7
Molecular Structure:
Molecular Structure of 1133-49-9 (1-CHLOROMETHYL-2,3,4-TRIMETHOXYBENZENE)
Formula: C10H13ClO3
Molecular Weight: 216.664
Synonyms: Toluene, α-chloro-2,3,4-trimethoxy;α-Chloro-2,3,4-trimethoxytoluene;1-(Chloromethyl)-2,3,4-trimethoxybenzene;
Density: 1.145 g/cm3
Boiling Point: 284.2 °C at 760 mmHg
Flash Point: 104.6 °C
PSA: 27.69000
LogP: 2.45120
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Specification

The Benzene,1-(chloromethyl)-2,3,4-trimethoxy-, with the CAS registry number 1133-49-9, is also known as Toluene, α-chloro-2,3,4-trimethoxy. This chemical's molecular formula is C10H13ClO3 and molecular weight is 216.66. What's more, its IUPAC name is 1-(chloromethyl)-2,3,4-trimethoxybenzene.

Physical properties of Benzene,1-(chloromethyl)-2,3,4-trimethoxy- are: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 1.93; (5)ACD/BCF (pH 5.5): 17.13; (6)ACD/BCF (pH 7.4): 17.13; (7)ACD/KOC (pH 5.5): 265.89; (8)ACD/KOC (pH 7.4): 265.89; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 56.05 cm3; (15)Molar Volume: 189.1 cm3; (16)Polarizability: 22.22×10-24cm3; (17)Surface Tension: 32.7 dyne/cm; (18)Density: 1.145 g/cm3; (19)Flash Point: 104.6 °C; (20)Enthalpy of Vaporization: 50.22 kJ/mol; (21)Boiling Point: 284.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00517 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCc1c(OC)c(OC)c(OC)cc1
(2)Std. InChI: InChI=1S/C10H13ClO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,6H2,1-3H3
(3)Std. InChIKey: HEAQHTKDZPKODU-UHFFFAOYSA-N