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31719-77-4 | 3-(Chloromethyl)benzoic acid
CAS No: 31719-77-4 Catalog No: AG003I7C MDL No:MFCD00191922
Product Description
Catalog Number:
AG003I7C
Chemical Name:
3-(Chloromethyl)benzoic acid
CAS Number:
31719-77-4
Molecular Formula:
C8H7ClO2
Molecular Weight:
170.5930
MDL Number:
MFCD00191922
IUPAC Name:
3-(chloromethyl)benzoic acid
InChI:
InChI=1S/C8H7ClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11)
InChI Key:
PBSUMBYSVFTMNG-UHFFFAOYSA-N
SMILES:
ClCc1cccc(c1)C(=O)O
NSC Number:
49611
Properties
Complexity:
147
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.013g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
170.592g/mol
Monoisotopic Mass:
170.013g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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