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873-38-1 molecular structure
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2-bromo-4-chloroaniline

ChemBase ID: 77581
Molecular Formular: C6H5BrClN
Molecular Mass: 206.4676
Monoisotopic Mass: 204.92938885
SMILES and InChIs

SMILES:
Nc1c(cc(cc1)Cl)Br
Canonical SMILES:
Clc1ccc(c(c1)Br)N
InChI:
InChI=1S/C6H5BrClN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2
InChIKey:
SYTBIFURTZACKR-UHFFFAOYSA-N

Cite this record

CBID:77581 http://www.chembase.cn/molecule-77581.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-chloroaniline
IUPAC Traditional name
2-bromo-4-chloroaniline
Synonyms
2-Bromo-4-chloroaniline 99%
2-Bromo-4-chloroaniline
2-Bromo-4-chloroaniline
2-溴-4-氯苯胺
CAS Number
873-38-1
EC Number
212-837-0
MDL Number
MFCD00041313
Beilstein Number
2802563
PubChem SID
162042453
24878767
PubChem CID
70110

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5167964  LogD (pH = 7.4) 2.5171132 
Log P 2.5171173  Molar Refractivity 43.186 cm3
Polarizability 16.235376 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
63-68°C expand Show data source
64-68 °C(lit.) expand Show data source
64-68°C expand Show data source
Boiling Point
127°C/20mm expand Show data source
127°C/20mm expand Show data source
Hydrophobicity(logP)
2.919 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
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
20/21/22-33 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
28-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H311-H302-H332-H373 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280H-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
98% expand Show data source
Linear Formula
BrC6H3(Cl)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 544485 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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