Home > Compound List > Compound details
93118-03-7 molecular structure
click picture or here to close

2-chloro-3-(trifluoromethyl)benzaldehyde

ChemBase ID: 7314
Molecular Formular: C8H4ClF3O
Molecular Mass: 208.5649696
Monoisotopic Mass: 207.99027709
SMILES and InChIs

SMILES:
c1ccc(c(c1C=O)Cl)C(F)(F)F
Canonical SMILES:
O=Cc1cccc(c1Cl)C(F)(F)F
InChI:
InChI=1S/C8H4ClF3O/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-4H
InChIKey:
KUNCMOAFNYLOSC-UHFFFAOYSA-N

Cite this record

CBID:7314 http://www.chembase.cn/molecule-7314.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-(trifluoromethyl)benzaldehyde
IUPAC Traditional name
2-chloro-3-(trifluoromethyl)benzaldehyde
Synonyms
2-Chloro-3-(trifluoromethyl)benzaldehyde
2-Chloro-3-(trifluoromethyl)benzaldehyde
2-Chloro-3-(trifluoromethyl)benzaldehyde 98%
2-氯-3-(三氟甲基)苯甲醛
CAS Number
93118-03-7
EC Number
000-000-0
MDL Number
MFCD00792414
Beilstein Number
3543607
PubChem SID
24871796
160970621
PubChem CID
2736672

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1676414  LogD (pH = 7.4) 3.1676414 
Log P 3.1676414  Molar Refractivity 43.4205 cm3
Polarizability 15.484214 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
37-43 °C(lit.) expand Show data source
43-44°C expand Show data source
43-44°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Linear Formula
ClC6H3(CF3)CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 481912 external link
Packaging
1 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