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452-09-5 molecular structure
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4-bromo-2-chloro-1-methoxybenzene

ChemBase ID: 179999
Molecular Formular: C7H6BrClO
Molecular Mass: 221.47894
Monoisotopic Mass: 219.92905449
SMILES and InChIs

SMILES:
COc1c(cc(cc1)Br)Cl
Canonical SMILES:
COc1ccc(cc1Cl)Br
InChI:
InChI=1S/C7H6BrClO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
InChIKey:
FPIQNBOUYZLESW-UHFFFAOYSA-N

Cite this record

CBID:179999 http://www.chembase.cn/molecule-179999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-chloro-1-methoxybenzene
IUPAC Traditional name
4-bromo-2-chloro-1-methoxybenzene
Synonyms
2-Chloro-4-bromoanisole
4-bromo-2-chloro-1-methoxybenzene
CAS Number
452-09-5
50638-47-6
MDL Number
MFCD00128076
PubChem SID
164235909
PubChem CID
3016537

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3016537 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.188372  LogD (pH = 7.4) 3.188372 
Log P 3.188372  Molar Refractivity 44.9488 cm3
Polarizability 17.64717 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
69 - 71°C expand Show data source
Hydrophobicity(logP)
3.596 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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