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1951-12-8 | 3-CHLOROBUTYRIC ACID
CAS No: 1951-12-8 Catalog No: AG003JAM MDL No:MFCD00020496
Product Description
Catalog Number:
AG003JAM
Chemical Name:
3-CHLOROBUTYRIC ACID
CAS Number:
1951-12-8
Molecular Formula:
C4H7ClO2
Molecular Weight:
122.5502
MDL Number:
MFCD00020496
IUPAC Name:
3-chlorobutanoic acid
InChI:
InChI=1S/C4H7ClO2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H,6,7)
InChI Key:
XEEMVPPCXNTVNP-UHFFFAOYSA-N
SMILES:
CC(CC(=O)O)Cl
EC Number:
217-771-6
NSC Number:
404459
Properties
Complexity:
72.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
122.013g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
122.548g/mol
Monoisotopic Mass:
122.013g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| Biodegradation and metabolic pathway of β-chlorinated aliphatic acid in Bacillus sp. CGMCC no. 4196. | Applied microbiology and biotechnology 20110401 |
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