Home > Compound List > Compound details
698-19-1 molecular structure
click picture or here to close

2-(2-bromophenyl)ethan-1-amine

ChemBase ID: 69872
Molecular Formular: C8H10BrN
Molecular Mass: 200.0757
Monoisotopic Mass: 198.99966133
SMILES and InChIs

SMILES:
C(Cc1c(cccc1)Br)N
Canonical SMILES:
NCCc1ccccc1Br
InChI:
InChI=1S/C8H10BrN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5-6,10H2
InChIKey:
ITRNQMJXZUWZQL-UHFFFAOYSA-N

Cite this record

CBID:69872 http://www.chembase.cn/molecule-69872.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromophenyl)ethan-1-amine
IUPAC Traditional name
2-(2-bromophenyl)ethanamine
Synonyms
2-Bromophenethylamine
2-(2-Bromophenyl)ethylamine
2-(2-bromophenyl)ethan-1-amine
2-Bromophenethylamine
2-(2-Bromophenyl)ethanamine
2-Bromophenethylamine
(2-BROMOBENZYL)METHYLAMINE
2-溴苯乙胺
CAS Number
698-19-1
65185-58-2
MDL Number
MFCD01529874
PubChem SID
24878014
162035597
PubChem CID
2734091

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8495904  LogD (pH = 7.4) -0.092041396 
Log P 2.156428  Molar Refractivity 46.9092 cm3
Polarizability 18.183372 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
253 °C(lit.) expand Show data source
253°C expand Show data source
Density
1.396 expand Show data source
1.396 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5770 expand Show data source
n20/D 1.5770(lit.) expand Show data source
Hydrophobicity(logP)
2.296 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2735 expand Show data source
UN2735 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
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-23-26-36/37/39-45-60 expand Show data source
26-27-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2735 8/PG 2 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Linear Formula
BrC6H4CH2CH2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 534099 external link
General description
May darken in storage
Packaging
5, 10 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle