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Chemical Product CAS:2134-91-01,3-Benzenedicarboxylicacid, 4-hydroxy-5-methoxy-

CAS:2134-91-0
1,3-Benzenedicarboxylicacid, 4-hydroxy-5-methoxy-

  • CAS No:

    2134-91-0
  • Name:

    1,3-Benzenedicarboxylicacid, 4-hydroxy-5-methoxy-
  • Molecular Formula:

    C9H8 O6
  • Molecular Weight:

    212.16
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1,3-Benzenedicarboxylicacid, 4-hydroxy-5-meth ( CASNO:2134-91-0 )

Identification and Related Records
Name:
1,3-Benzenedicarboxylicacid, 4-hydroxy-5-methoxy-
CAS Registry number:
2134-91-0
Iupac name:
4-hydroxy-5-methoxybenzene-1,3-dicarboxylic acid
Synonyms:
Isophthalicacid, 4-hydroxy-5-methoxy- (6CI,7CI,8CI)
4-Hydroxy-5-methoxyisophthalic acid
5-Carboxyvanillic acid
EINECS(EC#):
218-366-7
Molecular Formula:
C9H8 O6
Molecular Weight:
212.16
Inchi:
InChI=1/C9H8O6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)
Canonical SMILES:
COC1=CC(=CC(=C1O)C(=O)O)C(=O)O
Chemical and Physical Properties
Density:
1.549g/cm3
Boiling Point:
455.6°Cat760mmHg
Vapour:
4.29E-09mmHg at 25°C
Refractive Index:
1.629
Flash Point:
188.2°C
Computed Properties:
Molecular Weight:212.15622 [g/mol]
Molecular Formula:C9H8O6
XLogP3:1.5
H-Bond Donor:3
H-Bond Acceptor:6
Rotatable Bond Count:3
Tautomer Count:6
Exact Mass:212.032088
MonoIsotopic Mass:212.032088
Topological Polar Surface Area:104
Heavy Atom Count:15
Formal Charge:0
Complexity:263
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:1
Feature 3D Anion Count:2
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:5
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