3-Chloro-2-fluorobenzonitrile - CAS 94087-40-8

Catalog:	BB041185
Product Name:	3-Chloro-2-fluorobenzonitrile
CAS:	94087-40-8
Synonyms:	3-chloro-2-fluorobenzonitrile

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3-chloro-2-fluorobenzonitrile
Description:	3-Chloro-2-fluorobenzonitrile (CAS# 94087-40-8) is a useful research chemical.
Molecular Weight:	155.56
Molecular Formula:	C7H3ClFN
Canonical SMILES:	C1=CC(=C(C(=C1)Cl)F)C#N
InChI:	InChI=1S/C7H3ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
InChI Key:	CHKLNKWJIDQKFV-UHFFFAOYSA-N
Boiling Point:	206.3 °C at 760 mmHg
Melting Point:	40-44 °C
Purity:	95 %
Density:	1.33 g/cm³
Appearance:	White to light yellow crystal powder
MDL:	MFCD00042206
LogP:	2.35078

Publication Number	Title	Priority Date
CN-111646961-A	Preparation method of ganoderma lucidum furan A	20200729
WO-2021202781-A1	N-heteroarylalkyl-2-(heterocyclyl and heterocyclylmethyl) acetamide derivatives as sstr4 agonists	20200331
WO-2021154966-A1	Compounds and compositions for use in treating skin disorders	20200129
WO-2021094209-A1	Substituted pyrrolo triazine carboxamide derivatives as prostaglandin ep3 receptor antagonists	20191112
WO-2021032582-A1	Pyrazolo[4,3-c]pyridine derivatives and pharmaceutical compositions thereof for the treatment of inflammatory disorders	20190819

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Nitrogen Compounds

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Other Pyrimidines

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GHS Hazard Statement:	H311 (13.33%): Toxic in contact with skin [Danger Acute toxicity, dermal]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P332+P313, P337+P313, P361, P362, P363, P405, and P501
Signal Word:	Danger

Complexity:	162
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.9938050
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	154.9938050
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4