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106-40-1 molecular structure
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4-bromoaniline

ChemBase ID: 74838
Molecular Formular: C6H6BrN
Molecular Mass: 172.02254
Monoisotopic Mass: 170.9683612
SMILES and InChIs

SMILES:
Brc1ccc(cc1)N
Canonical SMILES:
Nc1ccc(cc1)Br
InChI:
InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
InChIKey:
WDFQBORIUYODSI-UHFFFAOYSA-N

Cite this record

CBID:74838 http://www.chembase.cn/molecule-74838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromoaniline
IUPAC Traditional name
4-bromoaniline
Synonyms
4-Bromoaniline
p-bromoaniline
4-bromobenzenamine
p-bromophenylamine
4-bromobenzenamine
4-Bromoaniline
4-溴苯胺
CAS Number
106-40-1
EC Number
203-393-9
MDL Number
MFCD00007822
Beilstein Number
742031
Merck Index
141404
PubChem SID
24846426
162039756
24891647
PubChem CID
7807
CHEMBL
57376
Chemspider ID
7519
Wikipedia Title
4-Bromoaniline

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9040158  LogD (pH = 7.4) 1.9129573 
Log P 1.9130725  Molar Refractivity 38.3812 cm3
Polarizability 14.263684 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)
Solubility
<0.1 g/100 mL at 23 °C in water expand Show data source
Apperance
white to light yellow crystalline expand Show data source
Melting Point
56-62 °C(lit.) expand Show data source
56-65°C expand Show data source
60-64 °C expand Show data source
60-65°C expand Show data source
60-66 °C expand Show data source
63-65 °C expand Show data source
Boiling Point
222-224°C expand Show data source
222-224°C expand Show data source
Density
1.5 g/cm3 expand Show data source
Storage Warning
Toxic/Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold expand Show data source
RTECS
BW9280000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-33-36/38 expand Show data source
21/22-36/37/38 expand Show data source
R20/21/22 R36/37/38 expand Show data source
Safety Statements
26-28-36/37 expand Show data source
26-36/37 expand Show data source
S26 S36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H311-H315-H319-H335 expand Show data source
H311-H302-H332-H315-H319-H373 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P312 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, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
~98% expand Show data source
≥90% (GC) expand Show data source
≥99.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
technical expand Show data source
Linear Formula
BrC6H4NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich Wikipedia Wikipedia
Sigma Aldrich - 100900 external link
Packaging
100, 500 g in poly bottle
5 g in glass bottle
Sigma Aldrich - 16230 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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