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62235-61-4 molecular structure
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3-(bromomethyl)-1,2-dihydroquinoxalin-2-one

ChemBase ID: 92405
Molecular Formular: C9H7BrN2O
Molecular Mass: 239.06868
Monoisotopic Mass: 237.97417485
SMILES and InChIs

SMILES:
[nH]1c2ccccc2nc(c1=O)CBr
Canonical SMILES:
BrCc1nc2ccccc2[nH]c1=O
InChI:
InChI=1S/C9H7BrN2O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4H,5H2,(H,12,13)
InChIKey:
SOTAKCFOTFCVSS-UHFFFAOYSA-N

Cite this record

CBID:92405 http://www.chembase.cn/molecule-92405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(bromomethyl)-1,2-dihydroquinoxalin-2-one
IUPAC Traditional name
3-(bromomethyl)-1H-quinoxalin-2-one
Synonyms
3-(Bromomethyl)quinoxaline-2(1H)-one
3-Bromomethyl-2(1H)-quinoxalinone
3-(bromomethyl)quinoxalin-2(1H)-one
3-(Bromomethyl)-1,2-dihydro-2-oxoquinoxaline
3-(Bromomethyl)-1,2-dihydro-2-oxo-1,4-benzodiazine
3-(Bromomethyl)quinoxalin-2(1H)-one 97%
3-(溴甲基)喹喔啉-2(1H)-酮
3-溴甲基-2-(1H)-喹恶啉
CAS Number
62235-61-4
MDL Number
MFCD02660613
PubChem SID
24878024
162079103
PubChem CID
286254

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.483604  H Acceptors
H Donor LogD (pH = 5.5) 1.9517914 
LogD (pH = 7.4) 1.9517603  Log P 1.9517944 
Molar Refractivity 56.6913 cm3 Polarizability 19.810495 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C dec. expand Show data source
200(dec.)°C expand Show data source
202 °C (dec.)(lit.) expand Show data source
Hydrophobicity(logP)
1.087 expand Show data source
Storage Warning
Corrosive/Lachrymatory expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN1759 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
36/37/38 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
95% expand Show data source
tech. 90% expand Show data source
Empirical Formula (Hill Notation)
C9H7BrN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 534218 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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