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501-29-1 molecular structure
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1-chloro-2-fluoro-4-methoxybenzene

ChemBase ID: 94447
Molecular Formular: C7H6ClFO
Molecular Mass: 160.5733432
Monoisotopic Mass: 160.00912071
SMILES and InChIs

SMILES:
O(c1cc(c(cc1)Cl)F)C
Canonical SMILES:
COc1ccc(c(c1)F)Cl
InChI:
InChI=1S/C7H6ClFO/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3
InChIKey:
FAVMSTGWFRDCRR-UHFFFAOYSA-N

Cite this record

CBID:94447 http://www.chembase.cn/molecule-94447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-fluoro-4-methoxybenzene
IUPAC Traditional name
1-chloro-2-fluoro-4-methoxybenzene
Synonyms
1-Chloro-2-fluoro-4-methoxybenzene
4-Chloro-3-fluoroanisole 98%
CAS Number
501-29-1
MDL Number
MFCD00042570
PubChem SID
162081101
PubChem CID
2724521

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5623212  LogD (pH = 7.4) 2.5623212 
Log P 2.5623212  Molar Refractivity 37.5424 cm3
Polarizability 14.47477 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
200-204°C expand Show data source
Density
1.29 expand Show data source
Refractive Index
1.5168 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
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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