4-Bromo-2-methoxybenzonitrile - CAS 330793-38-9

Catalog:	BB021550
Product Name:	4-Bromo-2-methoxybenzonitrile
CAS:	330793-38-9
Synonyms:	4-bromo-2-methoxybenzonitrile; 4-bromo-2-methoxybenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	4-bromo-2-methoxybenzonitrile
Description:	4-Bromo-2-methoxybenzonitrile (CAS# 330793-38-9) is a useful intermediate for organic synthesis.
Molecular Weight:	212.04
Molecular Formula:	C8H6BrNO
Canonical SMILES:	COC1=C(C=CC(=C1)Br)C#N
InChI:	InChI=1S/C8H6BrNO/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
InChI Key:	QRUOZMVYROKPOO-UHFFFAOYSA-N
Boiling Point:	289.128 °C at 760 mmHg
Density:	1.563 g/cm³
Appearance:	Solid
MDL:	MFCD06738651
LogP:	2.32938

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	210.96328
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	210.96328
Rotatable Bond Count:	1
Topological Polar Surface Area:	33 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1