Name: Ethyl 3-chloromethylbenzoate
SKU: 54589-54-7

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Basic Information

Molecular Structure:
CAS No.:	54589-54-7
Name:	Ethyl 3-chloromethylbenzoate
Article Data:	10

Formula:	C₁₀H₁₁ClO₂
Molecular Weight:	198.649
Synonyms:	Ethyl3-chloromethylbenzoate;Ethyl m-(chloromethyl)benzoate;3-(Chloromethyl)benzoic acid ethyl ester;
Density:	1.158 g/cm³
Boiling Point:	292.3 °C at 760 mmHg
Flash Point:	143 °C
Appearance:	powder
Hazard Symbols:	C
PSA:	26.30000
LogP:	2.60210

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Specification

The systematic name of Ethyl 3-chloromethylbenzoate is ethyl 3-(chloromethyl)benzoate. With the CAS registry number 54589-54-7, it is also named as 3-(Chloromethyl)benzoic acid ethyl ester. The product is powder which should be stored in sealed container in cool and dry place. And you should ensure that the workplaces have good ventilated or exhaust device. In addition, its molecular formula is C₁₀H₁₁ClO₂ and its molecular weight is 198.65.

The other characteristics of Ethyl 3-chloromethylbenzoate can be summarized as: (1)ACD/LogP: 3.00; (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): 111.4; (6)ACD/BCF (pH 7.4): 111.4; (7)ACD/KOC (pH 5.5): 1015.73; (8)ACD/KOC (pH 7.4): 1015.73; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 52.42 cm³; (15)Molar Volume: 171.5 cm³; (16)Polarizability: 20.78×10^-24cm³; (17)Surface Tension: 38.4 dyne/cm; (18)Density: 1.158 g/cm³; (19)Flash Point: 143 °C; (20)Enthalpy of Vaporization: 53.18 kJ/mol; (21)Boiling Point: 292.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00185 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: ClCc1cc(ccc1)C(=O)OCC
(2)InChI: InChI=1/C10H11ClO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2,7H2,1H3
(3)InChIKey: ZJNVMXXFCNKXLT-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C10H11ClO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2,7H2,1H3
(5)Std. InChIKey: ZJNVMXXFCNKXLT-UHFFFAOYSA-N