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139781-06-9 | 2,4-Cyclohexadiene-1-carboxylic acid, chloro-1,6-dihydroxy- (9CI)
CAS No: 139781-06-9 Catalog No: AG001BPR MDL No:
Product Description
Catalog Number:
AG001BPR
Chemical Name:
2,4-Cyclohexadiene-1-carboxylic acid, chloro-1,6-dihydroxy- (9CI)
CAS Number:
139781-06-9
Molecular Formula:
C7H7ClO4
Molecular Weight:
190.5811
IUPAC Name:
2-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
InChI:
InChI=1S/C7H7ClO4/c8-4-2-1-3-5(9)7(4,12)6(10)11/h1-3,5,9,12H,(H,10,11)
InChI Key:
LSTADJXORKYGFU-UHFFFAOYSA-N
SMILES:
OC(=O)C1(O)C(O)C=CC=C1Cl
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.003g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
190.579g/mol
Monoisotopic Mass:
190.003g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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