3-Fluorobenzonitrile - CAS 403-54-3

Catalog:	BB024466
Product Name:	3-Fluorobenzonitrile
CAS:	403-54-3
Synonyms:	3-fluorobenzonitrile

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	3-fluorobenzonitrile
Description:	3-Fluorobenzonitrile (CAS# 403-54-3) is a useful research chemical.
Molecular Weight:	121.11
Molecular Formula:	C7H4FN
Canonical SMILES:	C1=CC(=CC(=C1)F)C#N
InChI:	InChI=1S/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChI Key:	JZTPKAROPNTQQV-UHFFFAOYSA-N
Boiling Point:	182-183 °C (753 mmHg)
Melting Point:	-16 °C
Purity:	98 %
Density:	1.133 g/cm³
Appearance:	Clear colorless to yellow liquid
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00001797
LogP:	1.69738

Publication Number	Title	Priority Date
WO-2021113795-A1	Compounds and methods for the treatment of cystic fibrosis	20191205
WO-2021063821-A1	Pyrimidinedione derivatives	20191001
WO-2020264499-A1	Irak degraders and uses thereof	20190628
WO-2020264512-A1	Compounds for treating cns disorders	20190627
WO-2020251049-A1	Polycyclic aromatic compound	20190614

PMID	Publication Date	Title	Journal
15684512	20050201	Synthesis and antitumor activity of novel pyrimidinyl pyrazole derivatives. III. Synthesis and antitumor activity of 3-phenylpiperazinyl-1-trans-propenes	Chemical & pharmaceutical bulletin
12387320	20021001	Neutralization of methyl cation via chemical reactions in low-energy ion-surface collisions with fluorocarbon and hydrocarbon self-assembled monolayer films	Journal of the American Society for Mass Spectrometry

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Related Functional Groups

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6-(4-(Difluoromethoxy)phenyl)-3-methylisoxazolo[5,4-b]pyridine-4-carboxylic acid

Nitrogen Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
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[62838-59-9]
1-Cyclopentyl-1H-pyrazole
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1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

Other Pyrimidines

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[451-46-7]
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trans-2,3,4,5,6-Pentafluoro-β-nitrostyrene

GHS Hazard Statement:	H302 (95.74%): Harmful if swallowed [Warning Acute toxicity, oral]; H311 (12.77%): Toxic in contact with skin [Danger Acute toxicity, dermal]; H315 (95.74%): Causes skin irritation [Warning Skin corrosion/irritation]; H318 (82.98%): Causes serious eye damage [Danger Serious eye damage/eye irritation]; H319 (12.77%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (10.64%): 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, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	135
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	121.032777294
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	121.032777294
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5