Basic information
- Name:
Benzoic acid,4-(chloromethyl)-, methyl ester
- Superlist Name:
- Methyl 4-(chloromethyl)benzoate
- CAS No.:
34040-64-7
- Molecular Structure:
- Formula:
- C9H9ClO2
- Molecular Weight:
- 184.62
- Synonyms:
- p-Toluicacid, a-chloro-, methyl ester (6CI,8CI);4-(Chloromethyl)benzoic acid methyl ester;4-Methoxycarbonylbenzyl chloride;Methyl p-(chloromethyl)benzoate;Methyl a-chloro-p-toluate;p-(Methoxycarbonyl)benzyl chloride;p-Carbomethoxybenzyl chloride;
- EINECS:
- 251-806-6
- Density:
- 1.19 g/cm3
- Melting Point:
- 39 °C
- Boiling Point:
- 275.7 °C at 760 mmHg
- Flash Point:
- 134.6 °C
- Appearance:
- White low melting solid
- Hazard Symbols:
C- Risk Codes:
- 34-36/37/38
- Safety Description:
- 26-36/37/39 Details
- Transport Information:
- UN 3261
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Specification
This chemical is called Methyl 4-(chloromethyl)benzoate, and it can also be named as p-Toluic acid, α-chloro-, methyl ester. With the molecular formula of C9H9ClO2, its molecular weight is 184.62. The CAS registry number of this chemical is 34040-64-7, and its product categories are Aromatic Esters.
Other characteristics of the Methyl 4-(chloromethyl)benzoate can be summarised as followings: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 2.46; (5)ACD/BCF (pH 5.5): 43.96; (6)ACD/BCF (pH 7.4): 43.96; (7)ACD/KOC (pH 5.5): 522.06; (8)ACD/KOC (pH 7.4): 522.06; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 47.79 cm3; (15)Molar Volume: 155 cm3; (16)Polarizability: 18.94×10-24cm3; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 134.6 °C; (20)Enthalpy of Vaporization: 51.42 kJ/mol; (21)Boiling Point: 275.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00501 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin, and it causes burns easily. You should wear suitable protective clothing, gloves and eye/face protection when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: ClCc1ccc(C(=O)OC)cc1
2.InChI: InChI=1/C9H9ClO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3
3.InChIKey: SATDLKYRVXFXRE-UHFFFAOYAI
4.Std. InChI: InChI=1S/C9H9ClO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3
5.Std. InChIKey: SATDLKYRVXFXRE-UHFFFAOYSA-N