Home > Compound List > Compound details
401-79-6 molecular structure
click picture or here to close

1-methyl-3-(trifluoromethyl)benzene

ChemBase ID: 7972
Molecular Formular: C8H7F3
Molecular Mass: 160.1363896
Monoisotopic Mass: 160.04998488
SMILES and InChIs

SMILES:
c1cc(cc(c1)C(F)(F)F)C
Canonical SMILES:
Cc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C8H7F3/c1-6-3-2-4-7(5-6)8(9,10)11/h2-5H,1H3
InChIKey:
VJYXZJGDFJJDGF-UHFFFAOYSA-N

Cite this record

CBID:7972 http://www.chembase.cn/molecule-7972.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-(trifluoromethyl)benzene
IUPAC Traditional name
1-methyl-3-(trifluoromethyl)benzene
Synonyms
alpha,alpha,alpha-Trifluoro-m-xylene
α,α,α-Trifluoro-m-xylene
3-Methylbenzotrifluoride
1-Methyl-3-(trifluoromethyl)benzene
3-Methylbenzotrifluoride
3-(Trifluoromethyl)toluene
3-Methylbenzotrifluoride 98%
α,α,α-三氟-间二甲苯
3-甲基三氟甲苯
CAS Number
401-79-6
EC Number
000-000-0
MDL Number
MFCD00190105
Beilstein Number
1938201
PubChem SID
24870657
160971279
PubChem CID
136246

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3645158  LogD (pH = 7.4) 3.3645158 
Log P 3.3645158  Molar Refractivity 37.0729 cm3
Polarizability 13.205154 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
130 °C(lit.) expand Show data source
130°C expand Show data source
130°C expand Show data source
Flash Point
26°C expand Show data source
26°C(78°F) expand Show data source
27 °C expand Show data source
80.6 °F expand Show data source
Density
1.148 expand Show data source
1.148 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4264 expand Show data source
1.4270 expand Show data source
n20/D 1.427(lit.) expand Show data source
Storage Warning
Flammable expand Show data source
IRRITANT, FLAMMABLE expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 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
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
16-26-37-60 expand Show data source
26-36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
CH3C6H4CF3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 470384 external link
Packaging
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