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54439-75-7 molecular structure
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2-chloro-4-methoxybenzaldehyde

ChemBase ID: 70433
Molecular Formular: C8H7ClO2
Molecular Mass: 170.59298
Monoisotopic Mass: 170.01345714
SMILES and InChIs

SMILES:
C(=O)c1c(cc(cc1)OC)Cl
Canonical SMILES:
COc1ccc(c(c1)Cl)C=O
InChI:
InChI=1S/C8H7ClO2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-5H,1H3
InChIKey:
YWGKOEQZKMSICW-UHFFFAOYSA-N

Cite this record

CBID:70433 http://www.chembase.cn/molecule-70433.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-methoxybenzaldehyde
IUPAC Traditional name
2-chloro-4-methoxybenzaldehyde
Synonyms
2-Chloro-4-methoxybenzaldehyde
2-Chloro-4-methoxy-benzaldehyde
CAS Number
54439-75-7
MDL Number
MFCD04969704
MFCD01741722
PubChem SID
162036151
PubChem CID
9361746

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1321216  LogD (pH = 7.4) 2.1321216 
Log P 2.1321216  Molar Refractivity 43.91 cm3
Polarizability 16.65108 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60 - 62°C expand Show data source
Hydrophobicity(logP)
2.529 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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