Home > Compound List > Compound details
64113-84-4 molecular structure
click picture or here to close

2-fluoro-5-methylbenzonitrile

ChemBase ID: 11770
Molecular Formular: C8H6FN
Molecular Mass: 135.1383432
Monoisotopic Mass: 135.04842742
SMILES and InChIs

SMILES:
C(#N)c1c(F)ccc(c1)C
Canonical SMILES:
N#Cc1cc(C)ccc1F
InChI:
InChI=1S/C8H6FN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3
InChIKey:
CMAOLVNGLTWICC-UHFFFAOYSA-N

Cite this record

CBID:11770 http://www.chembase.cn/molecule-11770.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-5-methylbenzonitrile
IUPAC Traditional name
2-fluoro-5-methylbenzonitrile
Synonyms
6-Fluoro-m-tolunitrile
2-Fluoro-5-methylbenzonitrile
2-Fluoro-5-methylbenzonitrile 98%
2-Fluoro-5-methylbenzonitrile
2-氟-5-甲基苯甲腈
2-氟-5-甲基苯腈
CAS Number
64113-84-4
EC Number
None
MDL Number
MFCD00134542
PubChem SID
160975077
24863806
PubChem CID
2774584

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4854653  LogD (pH = 7.4) 2.4854653 
Log P 2.4854653  Molar Refractivity 37.0372 cm3
Polarizability 13.58453 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
49-52°C expand Show data source
50-52 °C(lit.) expand Show data source
50-52°C expand Show data source
Boiling Point
204°C expand Show data source
Flash Point
201.2 °F expand Show data source
94 °C expand Show data source
94°C(201°F) expand Show data source
Hydrophobicity(logP)
2.217 expand Show data source
Storage Warning
IRRITANT, TOXIC expand Show data source
Toxic expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
9-36/37 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
H302-H312-H332 expand Show data source
H331-H302-H312 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P405-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
FC6H3(CH3)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 381330 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle