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72235-54-2 molecular structure
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(2-chloro-3-fluorophenyl)methanamine

ChemBase ID: 180076
Molecular Formular: C7H7ClFN
Molecular Mass: 159.5885832
Monoisotopic Mass: 159.02510513
SMILES and InChIs

SMILES:
NCc1c(c(ccc1)F)Cl
Canonical SMILES:
NCc1cccc(c1Cl)F
InChI:
InChI=1S/C7H7ClFN/c8-7-5(4-10)2-1-3-6(7)9/h1-3H,4,10H2
InChIKey:
DTNYGEBHHWVMBK-UHFFFAOYSA-N

Cite this record

CBID:180076 http://www.chembase.cn/molecule-180076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloro-3-fluorophenyl)methanamine
IUPAC Traditional name
(2-chloro-3-fluorophenyl)methanamine
Synonyms
2-Chloro-3-fluorobenzyl amine
(2-Chloro-3-fluorophenyl)methanamine
CAS Number
72235-54-2
MDL Number
MFCD10687077
PubChem SID
164235986
PubChem CID
50998690

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50998690 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0761893  LogD (pH = 7.4) 0.18721502 
Log P 1.8457608  Molar Refractivity 39.5526 cm3
Polarizability 15.276075 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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