Home > Compound List > Compound details
138642-47-4 molecular structure
click picture or here to close

2-bromo-5-methoxybenzonitrile

ChemBase ID: 77918
Molecular Formular: C8H6BrNO
Molecular Mass: 212.04334
Monoisotopic Mass: 210.96327582
SMILES and InChIs

SMILES:
N#Cc1c(ccc(c1)OC)Br
Canonical SMILES:
COc1ccc(c(c1)C#N)Br
InChI:
InChI=1S/C8H6BrNO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3
InChIKey:
ZQONVYONOASKIY-UHFFFAOYSA-N

Cite this record

CBID:77918 http://www.chembase.cn/molecule-77918.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-methoxybenzonitrile
IUPAC Traditional name
2-bromo-5-methoxybenzonitrile
Synonyms
2-Bromo-5-methoxybenzonitrile
4-Bromo-3-cyanoanisole
2-Bromo-5-methoxybenzonitrile
2-溴-5-甲氧基苯甲腈
CAS Number
138642-47-4
MDL Number
MFCD01861260
PubChem SID
162042759
PubChem CID
21784096

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4404233  LogD (pH = 7.4) 2.4404233 
Log P 2.4404233  Molar Refractivity 45.8656 cm3
Polarizability 17.52528 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
101 - 103°C expand Show data source
99-102 °C expand Show data source
99-102°C expand Show data source
Hydrophobicity(logP)
2.731 expand Show data source
Storage Warning
Toxic/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
22 expand Show data source
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H6BrNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 701149 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