Home Halogens 5-bromovanillic acid

5-bromovanillic acid

CAS No.:
6324-52-3
Catalog Number:
AG00EK4J
Molecular Formula:
C8H7BrO4
Molecular Weight:
247.0428
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Product Description
Catalog Number:
AG00EK4J
Chemical Name:
5-bromovanillic acid
CAS Number:
6324-52-3
Molecular Formula:
C8H7BrO4
Molecular Weight:
247.0428
MDL Number:
MFCD03932016
IUPAC Name:
3-bromo-4-hydroxy-5-methoxybenzoic acid
InChI:
InChI=1S/C8H7BrO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)
InChI Key:
FGOVBTMEPVEFCJ-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1O)Br)C(=O)O
EC Number:
228-685-3
NSC Number:
29084
Properties
Complexity:
197  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.953g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
247.044g/mol
Monoisotopic Mass:
245.953g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Properties