-
Name
Methyl 3-(chloroformyl)benzoate
- EINECS
- CAS No. 3441-03-0
- Article Data59
- CAS DataBase
- Density 1.292 g/cm3
- Solubility
- Melting Point
- Formula C9H7ClO3
- Boiling Point 287.899 °C at 760 mmHg
- Molecular Weight 198.606
- Flash Point 125.078 °C
- Transport Information UN 3261
- Appearance
- Safety 26-36/37/39-45
- Risk Codes 22-34-43
-
Molecular Structure
-
Hazard Symbols
C
- Synonyms Benzoicacid, m-(chloroformyl)-, methyl ester (6CI,7CI,8CI);3-(Chlorocarbonyl)benzoicacid methyl ester;3-(Methoxycarbonyl)benzoyl chloride;3-Carbomethoxybenzoylchloride;Isophthalic acid monomethyl ester chloride;Methyl 3-(chlorocarbonyl)benzoate;Methyl isophthaloyl chloride;Methyl m-(chloroformyl)benzoate;
- PSA 43.37000
- LogP 1.85220
Benzoic acid,3-(chlorocarbonyl)-, methyl ester Specification
The Benzoic acid,3-(chlorocarbonyl)-, methyl ester, with the CAS registry number 3441-03-0, is also known as 3-(Methoxycarbonyl)benzoyl chloride. This chemical's molecular formula is C9H7ClO3 and molecular weight is 198.60. What's more, its systematic name is methyl 3-(chlorocarbonyl)benzoate.
Physical properties of Benzoic acid,3-(chlorocarbonyl)-, methyl ester are: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/BCF (pH 5.5): 44; (5)ACD/KOC (pH 5.5): 520; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 43.37 Å2; (10)Index of Refraction: 1.54; (11)Molar Refractivity: 48.27 cm3; (12)Molar Volume: 153.734 cm3; (13)Surface Tension: 44.008 dyne/cm; (14)Density: 1.292 g/cm3; (15)Flash Point: 125.078 °C; (16)Enthalpy of Vaporization: 52.71 kJ/mol; (17)Boiling Point: 287.899 °C at 760 mmHg; (18)Vapour Pressure: 0.002 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Cl)c1cccc(c1)C(=O)OC
(2)InChI: InChI=1S/C9H7ClO3/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3
(3)InChIKey: UTGGIQHJOAPIPD-UHFFFAOYSA-N
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