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772-33-8 molecular structure
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2-(bromomethyl)-4-nitrophenol

ChemBase ID: 102528
Molecular Formular: C7H6BrNO3
Molecular Mass: 232.03144
Monoisotopic Mass: 230.95310506
SMILES and InChIs

SMILES:
Oc1c(CBr)cc(cc1)[N+](=O)[O-]
Canonical SMILES:
BrCc1cc(ccc1O)[N+](=O)[O-]
InChI:
InChI=1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2
InChIKey:
KFDPCYZHENQOBV-UHFFFAOYSA-N

Cite this record

CBID:102528 http://www.chembase.cn/molecule-102528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(bromomethyl)-4-nitrophenol
IUPAC Traditional name
2-(bromomethyl)-4-nitrophenol
Synonyms
α-Bromo-4-nitro-o-cresol
Koshland Reagent I
2-Bromomethyl-4-nitrophenol
Koshland I
2-HYDROXY-5-NITROBENZYL BROMIDE
α-Bromo-4-nitro-o-cresol
Koshland’s Reagent I
2-Hydroxy-5-nitrobenzyl bromide
α-溴-4-硝基邻甲酚
2-溴甲基-4-硝基苯酚
Koshland 试剂 I
2-羟基-5-硝基苄溴
CAS Number
772-33-8
EC Number
212-248-9
MDL Number
MFCD00007340
Beilstein Number
1868798
PubChem SID
24850013
24879845
162088697
PubChem CID
13044

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13044 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7776985  H Acceptors
H Donor LogD (pH = 5.5) 2.3602483 
LogD (pH = 7.4) 1.6808807  Log P 2.382402 
Molar Refractivity 48.214 cm3 Polarizability 17.603182 Å3
Polar Surface Area 66.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144-149 °C expand Show data source
144-149 °C(lit.) expand Show data source
Storage Condition
0°C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
R:34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~95% (AT) expand Show data source
90% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HOC6H3(NO2)CH2Br expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02102019 external link
Yellow crystals
Purity: 98%
Protein modification reagent with high specificity for tryptophan.
Sigma Aldrich - 162906 external link
Other Notes
Contains 2-hydroxy-5-nitrobenzyl alcohol
Packaging
5 g in glass bottle
Application
Reagent for sulfhydryl modification.1
Sigma Aldrich - 56011 external link
Other Notes
For the modification of tryptophan residues in neutral and acid conditions1,2,3

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Koshland, D.E. Jr., et al., J. Am. Chem. Soc. , 86 : 1450, (1964).
  • • Also see 2-Methoxy-5-nitrobenzyl bromide.
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PATENTS

PATENTS

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INTERNET

INTERNET

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