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261762-91-8 molecular structure
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6-chloro-2-fluoro-3-methylphenol

ChemBase ID: 7130
Molecular Formular: C7H6ClFO
Molecular Mass: 160.5733432
Monoisotopic Mass: 160.00912071
SMILES and InChIs

SMILES:
c1cc(c(c(c1Cl)O)F)C
Canonical SMILES:
Clc1ccc(c(c1O)F)C
InChI:
InChI=1S/C7H6ClFO/c1-4-2-3-5(8)7(10)6(4)9/h2-3,10H,1H3
InChIKey:
HCZRPIVKIPIGDM-UHFFFAOYSA-N

Cite this record

CBID:7130 http://www.chembase.cn/molecule-7130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-fluoro-3-methylphenol
IUPAC Traditional name
6-chloro-2-fluoro-3-methylphenol
Synonyms
6-Chloro-2-fluoro-3-methylphenol
6-Chloro-2-fluoro-m-cresol
6-Chloro-2-fluoro-3-methylphenol
6-氯-2-氟-3-甲基苯酚
CAS Number
261762-91-8
MDL Number
MFCD01631376
PubChem SID
160970437
PubChem CID
2773684

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773684 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.15437  H Acceptors
H Donor LogD (pH = 5.5) 2.9204097 
LogD (pH = 7.4) 2.4952893  Log P 2.9298484 
Molar Refractivity 38.1013 cm3 Polarizability 14.33736 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
46-49°C expand Show data source
Storage Warning
TOXIC expand Show data source
Toxic expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
UN Number
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-34-51/53 expand Show data source
Safety Statements
26-36/37/39-45-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H314-H318-H302-H411-H401 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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