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844647-37-6 molecular structure
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(1S)-1-(2,4-difluorophenyl)ethan-1-amine hydrochloride

ChemBase ID: 69429
Molecular Formular: C8H10ClF2N
Molecular Mass: 193.6215064
Monoisotopic Mass: 193.04698345
SMILES and InChIs

SMILES:
[C@H](C)(c1c(cc(cc1)F)F)N.Cl
Canonical SMILES:
Fc1ccc(c(c1)F)[C@@H](N)C.Cl
InChI:
InChI=1S/C8H9F2N.ClH/c1-5(11)7-3-2-6(9)4-8(7)10;/h2-5H,11H2,1H3;1H/t5-;/m0./s1
InChIKey:
BWIGKZOWBCNPTI-JEDNCBNOSA-N

Cite this record

CBID:69429 http://www.chembase.cn/molecule-69429.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(2,4-difluorophenyl)ethan-1-amine hydrochloride
IUPAC Traditional name
(1S)-1-(2,4-difluorophenyl)ethanamine hydrochloride
Synonyms
(1S)-1-(2,4-difluorophenyl)ethan-1-amine hydrochloride
(S)-1-(2,4-Difluorophenyl)ethanamine hydrochloride
(R)-2,4-Difluoro-alpha-methylbenzylamine hydrochloride
(1R)-1-(2,4-Difluorophenyl)ethylamine hydrochloride
CAS Number
844647-37-6
MDL Number
MFCD11101244
PubChem SID
162035155
PubChem CID
44828506

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1450577  LogD (pH = 7.4) 0.031578 
Log P 1.8009932  Molar Refractivity 39.383 cm3
Polarizability 14.895008 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
195 - 197°C expand Show data source
Hydrophobicity(logP)
1.689 expand Show data source
Storage Warning
Corrosive/Harmful expand Show data source
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
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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