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34158-72-0 molecular structure
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N-[(2-bromophenyl)methylidene]hydroxylamine

ChemBase ID: 87581
Molecular Formular: C7H6BrNO
Molecular Mass: 200.03264
Monoisotopic Mass: 198.96327582
SMILES and InChIs

SMILES:
N(=C\c1c(cccc1)Br)/O
Canonical SMILES:
O/N=C/c1ccccc1Br
InChI:
InChI=1S/C7H6BrNO/c8-7-4-2-1-3-6(7)5-9-10/h1-5,10H
InChIKey:
PSIRFUPZHPEKAE-UHFFFAOYSA-N

Cite this record

CBID:87581 http://www.chembase.cn/molecule-87581.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2-bromophenyl)methylidene]hydroxylamine
(E)-N-[(2-bromophenyl)methylidene]hydroxylamine
IUPAC Traditional name
N-[(2-bromophenyl)methylidene]hydroxylamine
(E)-N-[(2-bromophenyl)methylidene]hydroxylamine
Synonyms
2-Bromobenzaldoxime 96%
2-Bromobenzaldehyde oxime
2-Bromobenzaldoxime
2-溴苯甲醛肟
CAS Number
34158-72-0
EC Number
000-000-0
MDL Number
MFCD00082734
MFCD09260492
Beilstein Number
471599
PubChem SID
162074621
PubChem CID
6876022

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6876022 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9104815  H Acceptors
H Donor LogD (pH = 5.5) 2.4622576 
LogD (pH = 7.4) 2.3477075  Log P 2.4639807 
Molar Refractivity 44.0865 cm3 Polarizability 16.421638 Å3
Polar Surface Area 32.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-104°C expand Show data source
102-104°C expand Show data source
Storage Warning
Irritant 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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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