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90050-59-2 molecular structure
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5-bromo-2-methylbenzaldehyde

ChemBase ID: 68995
Molecular Formular: C8H7BrO
Molecular Mass: 199.04458
Monoisotopic Mass: 197.96802684
SMILES and InChIs

SMILES:
C(=O)c1c(ccc(c1)Br)C
Canonical SMILES:
O=Cc1cc(Br)ccc1C
InChI:
InChI=1S/C8H7BrO/c1-6-2-3-8(9)4-7(6)5-10/h2-5H,1H3
InChIKey:
YILPAIKZHXATHY-UHFFFAOYSA-N

Cite this record

CBID:68995 http://www.chembase.cn/molecule-68995.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-methylbenzaldehyde
IUPAC Traditional name
5-bromo-2-methylbenzaldehyde
Synonyms
5-Bromo-2-methylbenzaldehyde
CAS Number
90050-59-2
MDL Number
MFCD05662390
PubChem SID
162034725
PubChem CID
10420289

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10420289 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9679222  LogD (pH = 7.4) 2.9679222 
Log P 2.9679222  Molar Refractivity 45.306 cm3
Polarizability 16.79157 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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