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583-75-5 molecular structure
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4-bromo-2-methylaniline

ChemBase ID: 18783
Molecular Formular: C7H8BrN
Molecular Mass: 186.04912
Monoisotopic Mass: 184.98401126
SMILES and InChIs

SMILES:
c1c(cc(c(c1)N)C)Br
Canonical SMILES:
Brc1ccc(c(c1)C)N
InChI:
InChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
InChIKey:
PCHYYOCUCGCSBU-UHFFFAOYSA-N

Cite this record

CBID:18783 http://www.chembase.cn/molecule-18783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-methylaniline
IUPAC Traditional name
benzenamine, 4-bromo-2-methyl-
Synonyms
4-Bromo-o-toluidine
4-Bromo-2-methylaniline
2-Amino-5-bromotoluene
4-Bromo-o-toludine
4-Bromo-2-methylaniline
2-氨基-5-溴甲苯
4-溴-邻甲苯胺
4-溴-2-甲基苯胺
CAS Number
583-75-5
EC Number
209-519-9
MDL Number
MFCD00007825
Beilstein Number
636521
PubChem SID
24849418
160982090
PubChem CID
11423

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4192798  LogD (pH = 7.4) 2.4264023 
Log P 2.426494  Molar Refractivity 43.4224 cm3
Polarizability 16.005648 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53-56°C expand Show data source
56-60°C expand Show data source
56-60°C expand Show data source
57-59 °C(lit.) expand Show data source
Boiling Point
240 °C(lit.) expand Show data source
240°C expand Show data source
240°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
IRRITANT expand Show data source
RTECS
XU4250000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 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
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
24/25-36/38 expand Show data source
Safety Statements
26-28-36/37-45 expand Show data source
26-37/39 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-H311-H315-H319 expand Show data source
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P302+P352-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
BrC6H3(CH3)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 154253 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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