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2-bromo-4-methoxybenzoic acid

2-bromo-4-methoxybenzoic acid

CAS: 74317-85-4

Formula: C8H7BrO3

SMILES: COC1=CC(Br)=C(C=C1)C(O)=O

IUPAC: 2-bromo-4-methoxybenzoic acid

InChI: InChI=1S/C8H7BrO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)

Composition: C (41.59%), H (3.05%), Br (34.58%), O (20.77%)

Molar Mass: 231.045

Atom Count: 19

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 229.957857
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey SEJVMKLJNIKFAF-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 47.4
Topological Polar Surface Area 46.53
Polarizability 18.16
Ring Count 1
Rotatable Bond Count 2

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