Home > Compound List > Compound details
6529-51-7 molecular structure
click picture or here to close

1-(2-bromoethyl)-4-methylbenzene

ChemBase ID: 142927
Molecular Formular: C9H11Br
Molecular Mass: 199.08764
Monoisotopic Mass: 198.00441235
SMILES and InChIs

SMILES:
Cc1ccc(cc1)CCBr
Canonical SMILES:
BrCCc1ccc(cc1)C
InChI:
InChI=1S/C9H11Br/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7H2,1H3
InChIKey:
IAZCKSJRRRXZEY-UHFFFAOYSA-N

Cite this record

CBID:142927 http://www.chembase.cn/molecule-142927.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-bromoethyl)-4-methylbenzene
IUPAC Traditional name
1-(2-bromoethyl)-4-methylbenzene
Synonyms
4-(2-Bromoethyl)toluene
4-Methyl-1-(2-bromoethyl)benzene
4-Methylphenethyl bromide
1-(2-溴乙基)-4-甲基苯
4-(2-溴乙基)甲苯
4-甲基苯乙基溴
CAS Number
6529-51-7
MDL Number
MFCD00050368
PubChem SID
24883993
162237153
PubChem CID
570680

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
653810 external link Add to cart Please log in.
Data Source Data ID
PubChem 570680 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5480657  LogD (pH = 7.4) 3.5480657 
Log P 3.5480657  Molar Refractivity 48.7046 cm3
Polarizability 18.311382 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
100-101 °C/9 mmHg expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
1.306 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.550 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-37/38-41-51/53 expand Show data source
Safety Statements
26-39-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3C6H4CH2CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 653810 external link
Packaging
1, 5 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