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2-(bromomethyl)-4-methoxybenzonitrile

2-(bromomethyl)-4-methoxybenzonitrile

CAS: 28970-91-4

Formula: C9H8BrNO

SMILES: COC1=CC(CBr)=C(C=C1)C#N

IUPAC: 2-(bromomethyl)-4-methoxybenzonitrile

InChI: InChI=1S/C9H8BrNO/c1-12-9-3-2-7(6-11)8(4-9)5-10/h2-4H,5H2,1H3

Composition: C (47.82%), H (3.57%), Br (35.34%), N (6.20%), O (7.08%)

Molar Mass: 226.073

Atom Count: 20

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 224.978927
Formal Charge 0
FSP3 0.22
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey XHQZPXMBPFBQIK-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 51.09
Topological Polar Surface Area 33.02
Polarizability 19.24
Ring Count 1
Rotatable Bond Count 2

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