methyl 3-bromo-4-methylbenzoate

methyl 3-bromo-4-methylbenzoate

CAS: 104901-43-1

Formula: C9H9BrO2

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

IUPAC: methyl 3-bromo-4-methylbenzoate

InChI: InChI=1S/C9H9BrO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3

Composition: C (47.19%), H (3.96%), Br (34.88%), O (13.97%)

Molar Mass: 229.073

Atom Count: 21

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	227.978593
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
InChIKey	MASRAGFWFYHMFI-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	50.75
Topological Polar Surface Area	26.3
Polarizability	19.36
Ring Count	1
Rotatable Bond Count	2

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