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4-bromo-5-methyl-2-nitrobenzoic acid

4-bromo-5-methyl-2-nitrobenzoic acid

CAS: 1708958-91-1

Formula: C8H6BrNO4

SMILES: CC1=CC(C(O)=O)=C(C=C1Br)[N+]([O-])=O

IUPAC: 4-bromo-5-methyl-2-nitrobenzoic acid

InChI: InChI=1S/C8H6BrNO4/c1-4-2-5(8(11)12)7(10(13)14)3-6(4)9/h2-3H,1H3,(H,11,12)

Composition: C (36.95%), H (2.33%), Br (30.73%), N (5.39%), O (24.61%)

Molar Mass: 260.043

Atom Count: 20

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 258.948021
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey WKLFXBXUSBBVQO-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 52.3
Topological Polar Surface Area 80.44
Polarizability 19.46
Ring Count 1
Rotatable Bond Count 2

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