Home > Compound List > Compound details
19614-12-1 molecular structure
click picture or here to close

1-bromo-2-(bromomethyl)-4-methoxybenzene

ChemBase ID: 147608
Molecular Formular: C8H8Br2O
Molecular Mass: 279.95652
Monoisotopic Mass: 277.89418888
SMILES and InChIs

SMILES:
COc1ccc(c(c1)CBr)Br
Canonical SMILES:
COc1ccc(c(c1)CBr)Br
InChI:
InChI=1S/C8H8Br2O/c1-11-7-2-3-8(10)6(4-7)5-9/h2-4H,5H2,1H3
InChIKey:
MURVUTUZSUEIGI-UHFFFAOYSA-N

Cite this record

CBID:147608 http://www.chembase.cn/molecule-147608.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-(bromomethyl)-4-methoxybenzene
IUPAC Traditional name
1-bromo-2-(bromomethyl)-4-methoxybenzene
Synonyms
2-Bromo-5-methoxybenzyl bromide
2-溴-5-甲氧基溴苄
CAS Number
19614-12-1
MDL Number
MFCD00078664
PubChem SID
162241795
24879325
PubChem CID
3525951

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
553387 external link Add to cart Please log in.
Data Source Data ID
PubChem 3525951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3570645  LogD (pH = 7.4) 3.3570645 
Log P 3.3570645  Molar Refractivity 52.9944 cm3
Polarizability 20.426569 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-94 °C(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
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
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 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
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
97% expand Show data source
Linear Formula
BrC6H3(CH2Br)OCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 553387 external link
Packaging
25 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