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55289-36-6 molecular structure
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3-bromo-2-methylaniline

ChemBase ID: 67583
Molecular Formular: C7H8BrN
Molecular Mass: 186.04912
Monoisotopic Mass: 184.98401126
SMILES and InChIs

SMILES:
Nc1c(c(ccc1)Br)C
Canonical SMILES:
Cc1c(N)cccc1Br
InChI:
InChI=1S/C7H8BrN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3
InChIKey:
IILVSKMKMOJHMA-UHFFFAOYSA-N

Cite this record

CBID:67583 http://www.chembase.cn/molecule-67583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-2-methylaniline
IUPAC Traditional name
3-bromo-2-methylaniline
Synonyms
3-Bromo-2-methylaniline
2-Amino-6-bromotoluene
3-Bromo-o-toluidine
3-Bromo-2-methylaniline 98%
3-Bromo-2-methylaniline
2-AMino-6-broMotoluene
3-溴-2-甲基苯胺
CAS Number
55289-36-6
EC Number
259-568-5
MDL Number
MFCD00051579
Beilstein Number
2354213
PubChem SID
162033318
24877724
PubChem CID
123538

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.421668  LogD (pH = 7.4) 2.4264328 
Log P 2.426494  Molar Refractivity 43.4224 cm3
Polarizability 16.00709 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)
Boiling Point
248 °C(lit.) expand Show data source
253-255°C expand Show data source
253-255°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.51 g/mL at 25 °C(lit.) expand Show data source
1.510 expand Show data source
1.511 expand Show data source
Refractive Index
1.6160 expand Show data source
1.619 expand Show data source
n20/D 1.619(lit.) expand Show data source
Hydrophobicity(logP)
2.507 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold expand Show data source
IRRITANT expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2810 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
24/25-36/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-28-36/37-45 expand Show data source
26-36 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
Br(CH3)C6H3NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 530018 external link
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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