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(3-chloro-4-hydroxybenzylidene)propanedioic acid structure
(3-chloro-4-hydroxybenzylidene)propanedioic acid structure

(3-chloro-4-hydroxybenzylidene)propanedioic acid

Iupac Name:2-[(3-chloro-4-hydroxyphenyl)methylidene]propanedioic acid
CAS No.:73747-73-6
Molecular Weight:242.611
1. Names and Identifiers
1.1 Name
(3-chloro-4-hydroxybenzylidene)propanedioic acid
1.2 Synonyms

(3-chloro-4-hydroxybenzylidene)malonic acid 2-[(3-chloro-4-hydroxyphenyl)methylidene]propanedioic acid AC1L1CUW brn 3308878 DTXSID50224097 malonic acid (3-chloro-4-hydroxybenzylidene)- malonic acid, (3-chloro-4-hydroxybenzylidene)- propanedioic acid, ((3-chloro-4-hydroxyphenyl)methylene)-

1.3 CAS No.
73747-73-6
1.4 CID
52390
1.5 Molecular Formula
C10H7ClO5 (isomer)
1.6 Inchi
InChI=1S/C10H7ClO5/c11-7-4-5(1-2-8(7)12)3-6(9(13)14)10(15)16/h1-4,12H,(H,13,14)(H,15,16)
1.7 InChkey
HKMCCLUDAGQTBR-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C=C1C=C(C(=O)O)C(=O)O)Cl)O
1.9 Isomers Smiles
C1=CC(=C(C=C1C=C(C(=O)O)C(=O)O)Cl)O
2. Properties
3.1 Density
1.657
3.1 Boiling point
454.1°C at 760 mmHg
3.1 Refractive index
1.699
3.1 Flash Point
228.5°C
3. Computational chemical data
  • Molecular Weight:242.611g/mol
  • Molecular Formula:C10H7ClO5
  • Compound Is Canonicalized:True
  • XLogP3-AA:3
  • Exact Mass:241.9982010
  • Monoisotopic Mass:241.9982010
  • Complexity:309
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:94.8
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1