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5527-94-6 molecular structure
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1-chloro-2-fluoro-4-methylbenzene

ChemBase ID: 69678
Molecular Formular: C7H6ClF
Molecular Mass: 144.5739432
Monoisotopic Mass: 144.01420609
SMILES and InChIs

SMILES:
c1(cc(c(cc1)Cl)F)C
Canonical SMILES:
Cc1ccc(c(c1)F)Cl
InChI:
InChI=1S/C7H6ClF/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
InChIKey:
MHXNHUSVBYUTJL-UHFFFAOYSA-N

Cite this record

CBID:69678 http://www.chembase.cn/molecule-69678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-fluoro-4-methylbenzene
IUPAC Traditional name
1-chloro-2-fluoro-4-methylbenzene
Synonyms
4-Chloro-3-fluorotoluene
1-Chloro-2-fluoro-4-Methylbenzene
4-Chloro-3-fluorotoluene
4-氯-3-氟甲苯
CAS Number
5527-94-6
MDL Number
MFCD00143295
PubChem SID
162035404
PubChem CID
2736590

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.233414  LogD (pH = 7.4) 3.233414 
Log P 3.233414  Molar Refractivity 36.1204 cm3
Polarizability 13.671771 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
157-158°C expand Show data source
Density
1.2 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Flammable expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
UN1993 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
23-26-37 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 Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280H-P305+P351+P338 expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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