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methyl 3-bromo-4-fluoro-2-methylbenzoate

methyl 3-bromo-4-fluoro-2-methylbenzoate

CAS: 1380305-66-7

Formula: C9H8BrFO2

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

IUPAC: methyl 3-bromo-4-fluoro-2-methylbenzoate

InChI: InChI=1S/C9H8BrFO2/c1-5-6(9(12)13-2)3-4-7(11)8(5)10/h3-4H,1-2H3

Composition: C (43.75%), H (3.26%), Br (32.34%), F (7.69%), O (12.95%)

Molar Mass: 247.063

Atom Count: 21

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 245.969171
Formal Charge 0
FSP3 0.22
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 1
Hydrogen Bond Donor Count 0
InChIKey AITKFRIPTFUHGW-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 50.96
Topological Polar Surface Area 26.3
Polarizability 19.22
Ring Count 1
Rotatable Bond Count 2

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