5-Chloro-2-fluorophenylacetonitrile - CAS 75279-54-8

Catalog:	BB035282
Product Name:	5-Chloro-2-fluorophenylacetonitrile
CAS:	75279-54-8
Synonyms:	2-(5-chloro-2-fluorophenyl)acetonitrile; 2-(5-chloro-2-fluorophenyl)acetonitrile

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-(5-chloro-2-fluorophenyl)acetonitrile
Description:	5-Chloro-2-fluorophenylacetonitrile (CAS# 75279-54-8) is a useful research chemical.
Molecular Weight:	169.58
Molecular Formula:	C8H5ClFN
Canonical SMILES:	C1=CC(=C(C=C1Cl)CC#N)F
InChI:	InChI=1S/C8H5ClFN/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2
InChI Key:	QGPGNOMDUNQMJY-UHFFFAOYSA-N
Boiling Point:	253 °C / 760 mmHg
Density:	1.286 g/cm³
Storage:	Keep in dark place. Sealed in dry. Keep cold.
MDL:	MFCD01631438
LogP:	2.54518

Publication Number	Title	Priority Date
WO-2020246903-A1	Dopamine-Î²-hydroxylase inhibitors	20190605
US-2018251431-A1	1,3-substituted pyrazole compounds useful for reduction of very long chain fatty acid levels	20161209
WO-2018107056-A1	1,3-substitued pyrazole compounds useful for reduction of very long chain fatty acic levels	20161209
AU-2017330174-A1	Blood-brain barrier-penetrant dopamine-Î²-hydroxylase inhibitors	20160923
CA-3037692-A1	Blood-brain barrier-penetrant dopamine-b-hydroxylase inhibitors	20160923

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Related Functional Groups

Nitrogen Compounds

[32894-07-8]
Benzyl thioacetimidate hydrochloride
[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[862649-86-3]
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol

GHS Hazard Statement:	H301+H311+H331 (33.33%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]; H301 (33.33%): Toxic if swallowed [Danger Acute toxicity, oral]; H311 (33.33%): Toxic in contact with skin [Danger Acute toxicity, dermal]; H315 (66.67%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (66.67%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (33.33%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (66.67%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P280
Signal Word:	Danger

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