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153505-39-6 molecular structure
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3,4-difluorobenzene-1,2-diamine

ChemBase ID: 8768
Molecular Formular: C6H6F2N2
Molecular Mass: 144.1220464
Monoisotopic Mass: 144.04990464
SMILES and InChIs

SMILES:
c1c(c(c(c(c1)N)N)F)F
Canonical SMILES:
Nc1ccc(c(c1N)F)F
InChI:
InChI=1S/C6H6F2N2/c7-3-1-2-4(9)6(10)5(3)8/h1-2H,9-10H2
InChIKey:
QILZDWMMWFCBPW-UHFFFAOYSA-N

Cite this record

CBID:8768 http://www.chembase.cn/molecule-8768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-difluorobenzene-1,2-diamine
IUPAC Traditional name
3,4-difluorobenzene-1,2-diamine
Synonyms
1,2-Diamino-3,4-difluorobenzene
3,4-difluorobenzene-1,2-diamine
1,2-Diamino-3,4-difluorobenzene
3,4-Difluorophenylene-1,2-diamine
3,4-Difluorobenzene-1,2-diamine 97%
5,6-Difluorobenzene-1,2-diamine
CAS Number
153505-39-6
MDL Number
MFCD00153128
PubChem SID
160972075
PubChem CID
2736753

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.387287  H Acceptors
H Donor LogD (pH = 5.5) 0.6000871 
LogD (pH = 7.4) 0.60078883  Log P 0.6007978 
Molar Refractivity 35.8916 cm3 Polarizability 12.092894 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
114 - 117°C expand Show data source
58-60°C expand Show data source
Hydrophobicity(logP)
0.12 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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