3-Chloro-4-methoxybenzonitrile - CAS 102151-33-7

Catalog:	BB000792
Product Name:	3-Chloro-4-methoxybenzonitrile
CAS:	102151-33-7
Synonyms:	3-chloro-4-methoxybenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	3-chloro-4-methoxybenzonitrile
Description:	3-Chloro-4-methoxybenzonitrile (CAS# 102151-33-7) is a useful research chemical.
Molecular Weight:	167.59
Molecular Formula:	C8H6ClNO
Canonical SMILES:	COC1=C(C=C(C=C1)C#N)Cl
InChI:	InChI=1S/C8H6ClNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChI Key:	SUFOLDHSHRVSQV-UHFFFAOYSA-N
Boiling Point:	265.7 °C at 760 mmHg
Melting Point:	107-111 °C
Purity:	95 %
Density:	1.25 g/cm³
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD03093073
LogP:	2.22028

Publication Number	Title	Priority Date
WO-2021094209-A1	Substituted pyrrolo triazine carboxamide derivatives as prostaglandin ep3 receptor antagonists	20191112
DE-102018201548-A1	Electrolytic composition for electrochemical cell for high temperature applications	20180201
WO-2019149812-A1	Electrolyte composition for electrochemical cell for high-temperature applications	20180201
AU-2015342021-A1	Piperidinylpyrazolopyrimidinones and their use	20141103
AU-2015342021-B2	Piperidinylpyrazolopyrimidinones and their use	20141103

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Related Functional Groups

Nitrogen Compounds

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+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:	167.0137915
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	167.0137915
Rotatable Bond Count:	1
Topological Polar Surface Area:	33 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4