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72235-58-6 molecular structure
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(4-chloro-3-fluorophenyl)methanamine

ChemBase ID: 179976
Molecular Formular: C7H7ClFN
Molecular Mass: 159.5885832
Monoisotopic Mass: 159.02510513
SMILES and InChIs

SMILES:
NCc1cc(c(cc1)Cl)F
Canonical SMILES:
NCc1ccc(c(c1)F)Cl
InChI:
InChI=1S/C7H7ClFN/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2
InChIKey:
HSNPBYKCCNMQNA-UHFFFAOYSA-N

Cite this record

CBID:179976 http://www.chembase.cn/molecule-179976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloro-3-fluorophenyl)methanamine
IUPAC Traditional name
(4-chloro-3-fluorophenyl)methanamine
Synonyms
4-Chloro-3-fluorobenzyl amine
4-Chloro-3-fluorobenzylamine
4-氯-3-氟苄胺
CAS Number
72235-58-6
EC Number
None
MDL Number
MFCD04116008
PubChem SID
164235886
PubChem CID
2757541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2757541 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1169655  LogD (pH = 7.4) -0.017095048 
Log P 1.8457608  Molar Refractivity 39.5526 cm3
Polarizability 15.2721615 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN2735 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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