methyl 3-amino-4-bromobenzoate

methyl 3-amino-4-bromobenzoate

CAS: 46064-79-3

Formula: C8H8BrNO2

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

IUPAC: methyl 3-amino-4-bromobenzoate

InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3

Composition: C (41.77%), H (3.51%), Br (34.73%), N (6.09%), O (13.91%)

Molar Mass: 230.061

Atom Count: 20

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	228.973842
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	GPMSTDWXXKAKCT-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	50.41
Topological Polar Surface Area	52.32
Polarizability	18.8
Ring Count	1
Rotatable Bond Count	2

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