Home > Compound List > Compound details
637-59-2 molecular structure
click picture or here to close

(3-bromopropyl)benzene

ChemBase ID: 74475
Molecular Formular: C9H11Br
Molecular Mass: 199.08764
Monoisotopic Mass: 198.00441235
SMILES and InChIs

SMILES:
BrCCCc1ccccc1
Canonical SMILES:
BrCCCc1ccccc1
InChI:
InChI=1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey:
XMZQWZJMTBCUFT-UHFFFAOYSA-N

Cite this record

CBID:74475 http://www.chembase.cn/molecule-74475.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-bromopropyl)benzene
IUPAC Traditional name
propylbromide, G-phenyl
Synonyms
(3-Bromoprop-1-yl)benzene
3-Phenylpropyl bromide
1-Bromo-3-phenylpropane
3-BROMO-1-PHENYLPROPANE
(3-bromopropyl)benzene
Hydrocinnamyl bromide
(3-Bromopropyl)benzene
1-Bromo-3-phenylpropane
(3-溴丙基)苯
3-苯丙基溴
1-溴-3-苯基丙烷
CAS Number
637-59-2
EC Number
211-294-7
MDL Number
MFCD00000257
Beilstein Number
2205527
PubChem SID
24887402
24892016
162039394
PubChem CID
12503

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.479213  LogD (pH = 7.4) 3.479213 
Log P 3.479213  Molar Refractivity 48.2644 cm3
Polarizability 18.385004 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)
Melting Point
-40°C expand Show data source
Boiling Point
188°C expand Show data source
219-220°C expand Show data source
219-220°C expand Show data source
237-238 °C(lit.) expand Show data source
Flash Point
101°C(213°F) expand Show data source
102 °C expand Show data source
215.6 °F expand Show data source
Density
1.308 expand Show data source
1.31 expand Show data source
1.31 g/mL at 25 °C(lit.) expand Show data source
1.903 g/ml expand Show data source
Refractive Index
1.5460 expand Show data source
n20/D 1.546 expand Show data source
n20/D 1.546(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/38 expand Show data source
36/38 expand Show data source
Safety Statements
23-26-37-60 expand Show data source
26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319 expand Show data source
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
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
Purity
≥98.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5(CH2)3Br expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05211787 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B77207 external link
Packaging
5, 100, 500 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