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77811-44-0 molecular structure
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4-bromo-2-methyl-6-nitroaniline

ChemBase ID: 42674
Molecular Formular: C7H7BrN2O2
Molecular Mass: 231.04668
Monoisotopic Mass: 229.96908947
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)Br)C)N)[N+](=O)[O-]
Canonical SMILES:
Brc1cc(C)c(c(c1)[N+](=O)[O-])N
InChI:
InChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
InChIKey:
ZXFVKFUXKFPUQJ-UHFFFAOYSA-N

Cite this record

CBID:42674 http://www.chembase.cn/molecule-42674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-methyl-6-nitroaniline
IUPAC Traditional name
4-bromo-2-methyl-6-nitroaniline
Synonyms
4-Bromo-2-methyl-6-nitroaniline
4-Bromo-2-methyl-6-nitroaniline
2-Amino-5-bromo-3-nitrotoluene
2-Amino-5-bromo-3-methylnitrobenzene
4-Bromo-6-nitro-o-toulidine
4-Bromo-6-nitro-o-toluidine
4-溴-2-甲基-6-硝基苯胺
CAS Number
77811-44-0
MDL Number
MFCD00052919
Beilstein Number
3530524
PubChem SID
24884136
162047437
PubChem CID
522679

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 69.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.9881315 
H Acceptors H Donor
LogD (pH = 5.5) 3.0164773  LogD (pH = 7.4) 3.016478 
Log P 3.016478  Molar Refractivity 49.7429 cm3
Polarizability 18.094065 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
141 - 143°C expand Show data source
143°C expand Show data source
143-147 °C expand Show data source
143-147°C expand Show data source
145 °C expand Show data source
145°C expand Show data source
Hydrophobicity(logP)
3.208 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT 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
20/21/22 expand Show data source
20/21/22-36/37/38 expand Show data source
Safety Statements
36/37 expand Show data source
9-36/37 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-H311-H332 expand Show data source
H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P301+P310-P361-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
97% expand Show data source
Linear Formula
H3CC6H2(Br)(NO2)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 655988 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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