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3430-13-5 molecular structure
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5-bromo-2-methylpyridine

ChemBase ID: 13767
Molecular Formular: C6H6BrN
Molecular Mass: 172.02254
Monoisotopic Mass: 170.9683612
SMILES and InChIs

SMILES:
c1(cnc(cc1)C)Br
Canonical SMILES:
Cc1ccc(cn1)Br
InChI:
InChI=1S/C6H6BrN/c1-5-2-3-6(7)4-8-5/h2-4H,1H3
InChIKey:
OFKWIQJLYCKDNY-UHFFFAOYSA-N

Cite this record

CBID:13767 http://www.chembase.cn/molecule-13767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-methylpyridine
IUPAC Traditional name
5-bromo-2-methylpyridine
Synonyms
5-Bromo-2-picoline
5-Bromo-2-methylpyridine 98%
5-Bromo-2-methylpyridine
5-bromo-2-picoline
5-Bromo-2-methylpyridine
2-甲基-5-溴吡啶
5-溴-2-甲基吡啶
CAS Number
3430-13-5
MDL Number
MFCD00661170
Beilstein Number
107324
PubChem SID
24850573
160977074
PubChem CID
1201020

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6389183  LogD (pH = 7.4) 1.6554806 
Log P 1.6556962  Molar Refractivity 36.1154 cm3
Polarizability 14.020069 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
32 - 36°C expand Show data source
32-36 °C expand Show data source
32-36°C expand Show data source
32-36°C expand Show data source
84-86°C expand Show data source
Hydrophobicity(logP)
2.091 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
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
H301-H311-H332-H315-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P361-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Impurities
~5% water expand Show data source
Empirical Formula (Hill Notation)
C6H6BrN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 17636 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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