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3-Chloro-4-fluorophenylacetonitrile

3-Chloro-4-fluorophenylacetonitrile - CAS 658-98-0

Catalog:	BB032852
Product Name:	3-Chloro-4-fluorophenylacetonitrile
CAS:	658-98-0
Synonyms:	2-(3-chloro-4-fluorophenyl)acetonitrile; 2-(3-chloro-4-fluorophenyl)acetonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-(3-chloro-4-fluorophenyl)acetonitrile
Description:	3-Chloro-4-fluorophenylacetonitrile (CAS# 658-98-0) is a useful research chemical.
Molecular Weight:	169.58
Molecular Formula:	C8H5ClFN
Canonical SMILES:	C1=CC(=C(C=C1CC#N)Cl)F
InChI:	InChI=1S/C8H5ClFN/c9-7-5-6(3-4-11)1-2-8(7)10/h1-2,5H,3H2
InChI Key:	GAUHFGRZXPVMQD-UHFFFAOYSA-N
Boiling Point:	262 °C at 760 mmHg
Density:	1.286 g/cm³
MDL:	MFCD01631553
LogP:	2.54518

Publication Number	Title	Priority Date
US-2016024044-A1	Inhibiting neurotransmitter reuptake	20130314
US-9944618-B2	Inhibiting neurotransmitter reuptake	20130314
WO-2014159251-A2	Inhibiting neurotransmitter reuptake	20130314
AU-2012344041-A1	New bicyclic dihydroisoquinoline-1-one derivatives	20111130
AU-2012344041-B2	New bicyclic dihydroisoquinoline-1-one derivatives	20111130

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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:	169.009455
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	169.009455
Rotatable Bond Count:	1
Topological Polar Surface Area:	23.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3