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77326-36-4 molecular structure
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2-amino-6-fluorobenzonitrile

ChemBase ID: 6871
Molecular Formular: C7H5FN2
Molecular Mass: 136.1264032
Monoisotopic Mass: 136.04367639
SMILES and InChIs

SMILES:
C(#N)c1c(N)cccc1F
Canonical SMILES:
N#Cc1c(N)cccc1F
InChI:
InChI=1S/C7H5FN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
InChIKey:
IQUNZGOZUJITBJ-UHFFFAOYSA-N

Cite this record

CBID:6871 http://www.chembase.cn/molecule-6871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-fluorobenzonitrile
IUPAC Traditional name
2-amino-6-fluorobenzonitrile
Synonyms
2-Amino-6-fluorobenzonitrile
6-Fluoro-2-aminobenzonitrile
2-Cyano-3-fluorophenylamine
2-Amino-6-fluoro-benzonitrile
6-Amino-2-fluorobenzenecarbonitrile
2-Amino-6-fluorobenzonitrile 98%
6-Fluoroanthranilonitrile
2-Amino-6-fluorobenzonitrile
2-氰基-3-氟苯胺
2-氨基-6-氟苯腈
2-氨基-6-氟苯甲腈
CAS Number
77326-36-4
MDL Number
MFCD00015477
Beilstein Number
3588945
PubChem SID
160970178
24866895
PubChem CID
522659

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.191729  H Acceptors
H Donor LogD (pH = 5.5) 1.1430751 
LogD (pH = 7.4) 1.1431174  Log P 1.143118 
Molar Refractivity 36.6964 cm3 Polarizability 12.988195 Å3
Polar Surface Area 49.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
124-127°C expand Show data source
125-127°C expand Show data source
125-128 °C(lit.) expand Show data source
125-129°C expand Show data source
125-129°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
TOXIC expand Show data source
Toxic/Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
36 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H311-H302-H332-H315-H319 expand Show data source
H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P361-P302+P352-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
H2NC6H3(F)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 429856 external link
Packaging
1, 10 g in glass bottle
Application
A medicinal chemistry intermediate used for the preparation of tacrine-related compounds1 and antifolate and antibacterial quinazoline derivatives.2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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