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317821-70-8 molecular structure
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O-[(2,3-dichlorophenyl)methyl]hydroxylamine hydrochloride

ChemBase ID: 40438
Molecular Formular: C7H8Cl3NO
Molecular Mass: 228.50352
Monoisotopic Mass: 226.96714692
SMILES and InChIs

SMILES:
c1(c(CON)cccc1Cl)Cl.Cl
Canonical SMILES:
NOCc1cccc(c1Cl)Cl.Cl
InChI:
InChI=1S/C7H7Cl2NO.ClH/c8-6-3-1-2-5(4-11-10)7(6)9;/h1-3H,4,10H2;1H
InChIKey:
FKYFOAXXDATSHM-UHFFFAOYSA-N

Cite this record

CBID:40438 http://www.chembase.cn/molecule-40438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
O-[(2,3-dichlorophenyl)methyl]hydroxylamine hydrochloride
IUPAC Traditional name
O-[(2,3-dichlorophenyl)methyl]hydroxylamine hydrochloride
Synonyms
1-[(Aminooxy)methyl]-2,3-dichlorobenzene hydrochloride
CAS Number
317821-70-8
MDL Number
MFCD01114575
PubChem SID
162045201
PubChem CID
18525980

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525980 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.558516  LogD (pH = 7.4) 2.56988 
Log P 2.5700269  Molar Refractivity 46.5532 cm3
Polarizability 18.19762 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187 - 192 °C expand Show data source
187-192°C expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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