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55715-03-2 molecular structure
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4-(bromomethyl)-3-nitrobenzoic acid

ChemBase ID: 59365
Molecular Formular: C8H6BrNO4
Molecular Mass: 260.04154
Monoisotopic Mass: 258.94801968
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C(=O)O)CBr)[N+](=O)[O-]
Canonical SMILES:
BrCc1ccc(cc1[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C8H6BrNO4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey:
QMAHVAFURJBOFV-UHFFFAOYSA-N

Cite this record

CBID:59365 http://www.chembase.cn/molecule-59365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(bromomethyl)-3-nitrobenzoic acid
IUPAC Traditional name
4-(bromomethyl)-3-nitrobenzoic acid
Synonyms
4-Bromomethyl-3-nitrobenzoic acid
4-(Bromomethyl)-3-nitrobenzoic acid
alpha-Bromo-3-nitro-p-toluic acid
4-溴甲基-3-硝基苯甲酸
CAS Number
55715-03-2
MDL Number
MFCD00216575
Beilstein Number
1970939
PubChem SID
162064128
24850546
24866507
PubChem CID
132386

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4665272  H Acceptors
H Donor LogD (pH = 5.5) 0.31971952 
LogD (pH = 7.4) -1.0415642  Log P 2.3435502 
Molar Refractivity 52.4851 cm3 Polarizability 19.430069 Å3
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127-130 °C(lit.) expand Show data source
128-133°C expand Show data source
134-140 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 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
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
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
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
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
Purity
≥97.0% (HPLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
BrCH2C6H3(NO2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 423564 external link
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 17604 external link
Other Notes
Photolabile Nbb handle employed in solid-phase peptide synthesis1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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