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Benzoic acid,3-(chlorocarbonyl)-, methyl ester

  • Name Benzoic acid,3-(chlorocarbonyl)-, methyl ester
  • EINECSN/A
  • CAS No. 3441-03-0
  • Density1.292 g/cm3
  • PSA43.37000
  • LogP1.85220
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC9H7ClO3
  • Boiling Point287.899 °C at 760 mmHg
  • Molecular Weight198.606
  • Flash Point125.078 °C
  • Transport InformationUN 3261
  • AppearanceN/A
  • Safety26-36/37/39-45
  • Risk Codes22-34-43
  • Molecular Structure
    Molecular Structure of 3441-03-0 (Methyl 3-(chloroformyl)benzoate)
  • Hazard SymbolsCorrosiveC
  • SynonymsCorrosiveC
  • Article Data59

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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