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202982-63-6 molecular structure
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(4-chloro-2-fluorophenyl)methanaminium chloride

ChemBase ID: 302347
Molecular Formular: C7H8Cl2FN
Molecular Mass: 196.0495232
Monoisotopic Mass: 195.00178284
SMILES and InChIs

SMILES:
c1cc(c(cc1Cl)F)C[NH3+].[Cl-]
Canonical SMILES:
[NH3+]Cc1ccc(cc1F)Cl.[Cl-]
InChI:
InChI=1S/C7H7ClFN.ClH/c8-6-2-1-5(4-10)7(9)3-6;/h1-3H,4,10H2;1H
InChIKey:
DFRJZBWKVAXYRV-UHFFFAOYSA-N

Cite this record

CBID:302347 http://www.chembase.cn/molecule-302347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloro-2-fluorophenyl)methanaminium chloride
IUPAC Traditional name
(4-chloro-2-fluorophenyl)methanaminium chloride
Synonyms
4-Chloro-2-fluorobenzylamine hydrochloride
4-氯-2-氟苄胺 盐酸盐
CAS Number
202982-63-6
MDL Number
MFCD00143286

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L13488 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0492563  LogD (pH = 7.4) 0.28901216 
Log P 1.8457608  Molar Refractivity 50.8454 cm3
Polarizability 15.194454 Å3 Polar Surface Area 27.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
243-245°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-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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