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2-bromo-5-methylbenzoic acid

2-bromo-5-methylbenzoic acid

CAS: 6967-82-4

Formula: C8H7BrO2

SMILES: CC1=CC(C(O)=O)=C(Br)C=C1

IUPAC: 2-bromo-5-methylbenzoic acid

InChI: InChI=1S/C8H7BrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)

Composition: C (44.68%), H (3.28%), Br (37.16%), O (14.88%)

Molar Mass: 215.046

Atom Count: 18

Heavy Atom Count: 11

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 213.962942
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey ZXMISUUIYPFORW-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 45.98
Topological Polar Surface Area 37.3
Polarizability 17.33
Ring Count 1
Rotatable Bond Count 1

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