Home > Compound List > Compound details
124215-44-7 molecular structure
click picture or here to close

2-(3-bromopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 141240
Molecular Formular: C9H18BBrO2
Molecular Mass: 248.95302
Monoisotopic Mass: 248.05832222
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)CCCBr
Canonical SMILES:
BrCCCB1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C9H18BBrO2/c1-8(2)9(3,4)13-10(12-8)6-5-7-11/h5-7H2,1-4H3
InChIKey:
CHQXFJUKMDJWHO-UHFFFAOYSA-N

Cite this record

CBID:141240 http://www.chembase.cn/molecule-141240.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-bromopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(3-bromopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-(3-Bromopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3-Bromopropylboronic acid pinacol ester
2-(3-溴丙基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷
3-溴丙基硼酸频哪醇酯
CAS Number
124215-44-7
MDL Number
MFCD10567053
PubChem SID
162235475
PubChem CID
14836669

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14836669 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0981  LogD (pH = 7.4) 3.0981 
Log P 3.0981  Molar Refractivity 53.1833 cm3
Polarizability 22.638926 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
61-64°C/0.35mm expand Show data source
74-80 °C/1.1 mmHg expand Show data source
Density
1.177 expand Show data source
1.177 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.4559 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C9H18BBrO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 695858 external link
Packaging
1 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