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875-51-4 molecular structure
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4-bromo-2-nitroaniline

ChemBase ID: 6975
Molecular Formular: C6H5BrN2O2
Molecular Mass: 217.0201
Monoisotopic Mass: 215.95343941
SMILES and InChIs

SMILES:
c1(ccc(c(c1)[N+](=O)[O-])N)Br
Canonical SMILES:
Brc1ccc(c(c1)[N+](=O)[O-])N
InChI:
InChI=1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
InChIKey:
ZCWBZRBJSPWUPG-UHFFFAOYSA-N

Cite this record

CBID:6975 http://www.chembase.cn/molecule-6975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-nitroaniline
IUPAC Traditional name
benzenamine, 4-bromo-2-nitro-
Synonyms
4-Bromo-2-nitroaniline
4-Bromo-2-nitroaniline
4-溴-2-硝基苯胺
CAS Number
875-51-4
MDL Number
MFCD00041312
PubChem SID
160970282
24883888
PubChem CID
70132

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.986746  H Acceptors
H Donor LogD (pH = 5.5) 2.5030558 
LogD (pH = 7.4) 2.5030568  Log P 2.5030568 
Molar Refractivity 44.7017 cm3 Polarizability 16.371347 Å3
Polar Surface Area 69.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-112°C expand Show data source
110-113 °C(lit.) expand Show data source
110-114°C expand Show data source
111 - 112°C expand Show data source
111-114°C expand Show data source
Hydrophobicity(logP)
2.759 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
IRRITANT-HARMFUL expand Show data source
RTECS
BW9370000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
22-36/37/38-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H5BrN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 652555 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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