3-bromo-4-methoxybenzonitrile

3-bromo-4-methoxybenzonitrile

CAS: 117572-79-9

Formula: C8H6BrNO

SMILES: COC1=C(Br)C=C(C=C1)C#N

IUPAC: 3-bromo-4-methoxybenzonitrile

InChI: InChI=1S/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3

Composition: C (45.31%), H (2.85%), Br (37.68%), N (6.61%), O (7.55%)

Molar Mass: 212.046

Atom Count: 17

Heavy Atom Count: 11

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	210.963277
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	QHWZMDRKTYTPEE-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	45.87
Topological Polar Surface Area	33.02
Polarizability	17.53
Ring Count	1
Rotatable Bond Count	1

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