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886762-64-7 molecular structure
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2-fluoro-3-methylbenzaldehyde

ChemBase ID: 100922
Molecular Formular: C8H7FO
Molecular Mass: 138.1389832
Monoisotopic Mass: 138.04809306
SMILES and InChIs

SMILES:
Fc1c(cccc1C)C=O
Canonical SMILES:
O=Cc1cccc(c1F)C
InChI:
InChI=1S/C8H7FO/c1-6-3-2-4-7(5-10)8(6)9/h2-5H,1H3
InChIKey:
CERGYJCALDGESV-UHFFFAOYSA-N

Cite this record

CBID:100922 http://www.chembase.cn/molecule-100922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-3-methylbenzaldehyde
IUPAC Traditional name
2-fluoro-3-methylbenzaldehyde
Synonyms
2-Fluoro-3-methylbenzaldehyde
CAS Number
886762-64-7
MDL Number
MFCD06797948
PubChem SID
162086994
PubChem CID
2783142

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783142 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3418715  LogD (pH = 7.4) 2.3418715 
Log P 2.3418715  Molar Refractivity 37.8996 cm3
Polarizability 13.662042 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
77-79°C/10mm expand Show data source
Flash Point
79°C expand Show data source
Storage Warning
Irritant/Store under Argon 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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