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97389-11-2 molecular structure
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4-fluoro-5-methylbenzene-1,2-diamine

ChemBase ID: 53437
Molecular Formular: C7H9FN2
Molecular Mass: 140.1581632
Monoisotopic Mass: 140.07497652
SMILES and InChIs

SMILES:
c1c(c(cc(c1F)C)N)N
Canonical SMILES:
Fc1cc(N)c(cc1C)N
InChI:
InChI=1S/C7H9FN2/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,9-10H2,1H3
InChIKey:
SNHYTHIEXHWXCQ-UHFFFAOYSA-N

Cite this record

CBID:53437 http://www.chembase.cn/molecule-53437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-5-methylbenzene-1,2-diamine
IUPAC Traditional name
4-fluoro-5-methylbenzene-1,2-diamine
Synonyms
4-Fluoro-5-methylbenzene-1,2-diamine
CAS Number
97389-11-2
MDL Number
MFCD17167315
PubChem SID
162058200
PubChem CID
13398815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13398815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9567019  LogD (pH = 7.4) 0.9713275 
Log P 0.9715172  Molar Refractivity 40.7164 cm3
Polarizability 14.048556 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103 - 104 °C expand Show data source
Storage Condition
Store under N2 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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