3-bromo-4-methylbenzoic acid

3-bromo-4-methylbenzoic acid

CAS: 7697-26-9

Formula: C8H7BrO2

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

IUPAC: 3-bromo-4-methylbenzoic acid

InChI: InChI=1S/C8H7BrO2/c1-5-2-3-6(8(10)11)4-7(5)9/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	ZFJOMUKPDWNRFI-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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Yellowish powder

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