Home > Compound List > Compound details
261762-84-9 molecular structure
click picture or here to close

(6-chloro-2-fluoro-3-methylphenyl)methanol

ChemBase ID: 7127
Molecular Formular: C8H8ClFO
Molecular Mass: 174.5999232
Monoisotopic Mass: 174.02477078
SMILES and InChIs

SMILES:
c1cc(c(c(c1Cl)CO)F)C
Canonical SMILES:
OCc1c(Cl)ccc(c1F)C
InChI:
InChI=1S/C8H8ClFO/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3,11H,4H2,1H3
InChIKey:
YNUCFHGCYQNKMR-UHFFFAOYSA-N

Cite this record

CBID:7127 http://www.chembase.cn/molecule-7127.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-chloro-2-fluoro-3-methylphenyl)methanol
IUPAC Traditional name
(6-chloro-2-fluoro-3-methylphenyl)methanol
Synonyms
6-Chloro-2-fluoro-3-methylbenzyl alcohol
6-Chloro-2-fluoro-3-methylbenzyl alcohol
6-氯-2-氟-3-甲基苄醇
CAS Number
261762-84-9
EC Number
000-000-0
MDL Number
MFCD01631372
PubChem SID
160970434
PubChem CID
2773674

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773674 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.315326  H Acceptors
H Donor LogD (pH = 5.5) 2.466064 
LogD (pH = 7.4) 2.466064  Log P 2.466064 
Molar Refractivity 42.9363 cm3 Polarizability 16.150333 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-58°C expand Show data source
68-70°C expand Show data source
Storage Warning
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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

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