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Molecule
ID:18477
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₆H₆BrN
Molecular Mass
172.02254
Exact Mass
170.9683612
Charge
0
InChI
InChI=1S/C6H6BrN/c1-5-6(7)3-2-4-8-5/h2-4H,1H3
InChIKey
AIPWPTPHMIYYOX-UHFFFAOYSA-N
Canonic Smiles
Brc1cccnc1C
Isomeric Smiles
c1(c(cccn1)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.6303177
LogD (pH = 7.4)
1.6553665
Log P
1.6556962
Molar Refractivity
36.1154
Polarizability
14.021265
Polar Surface Area
12.89
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
Names and Identifiers
•
Synonyms
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IUPAC name
•
IUPAC Traditional name
Registration numbers
•
CAS Number
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MDL Number
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PubChem CID
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PubChem SID
Properties
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
References
Bioactivity
Names and Identifiers
Synonyms
3-Bromo-2-methylpyridine
3-Bromo-2-picoline
2-甲基-3-溴吡啶
3-溴-2-甲基吡啶
3-Bromo-2-methylpyridine
IUPAC name
3-bromo-2-methylpyridine
IUPAC Traditional name
3-bromo-2-methylpyridine
Registration numbers
CAS Number
38749-79-0
MDL Number
MFCD00191224
PubChem CID
1201003
PubChem SID
160981784
24884600
Molecule Details
Sigma Aldrich
662720
Application
Conversion to the corresponding pyridine carboxaldehyde via peroxide initiated NBS gem-dibromination followed by hydrolysis.1
Packaging
1 g in glass bottle
250 mg in glass bottle
Data Source
Commercial Catalog
Apollo Scientific
OR13032
Matrix Scientific
020614
Sigma Aldrich
662720
Chemik
CHH00168
Enamine
EN300-68674
Bide Pharmatech
BD8150
Alfa Aesar
H27271
A&J Pharmtech
AJA-O39329
Academic Data
PubChem
1201003
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Data Source
•
Commercial Catalog
•
Academic Data
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Properties
•
Product Information
•
Physical Property
•
Safety Information
Properties
Product Information
Purity
98%
Source
97%
Source
95%
Source
Empirical Formula (Hill Notation)
C6H6BrN
Source
Physical Property
Density
1.495
Source
1.495 g/mL at 25 °C
Source
1.5605
Source
n20/D 1.5604
Source
172.4 °F
Source
78 °C
Source
79°C(174°F)
Source
2.091
Source
76°C/17mm
Source
Safety Information
Download link
Source
Download link
Source
false
Source
否
Source
IRRITANT
Source
Harmful/Irritant
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P210
-
P301+P310
-
P305+P351+P338
-
P361
-
P405
-P501A
Source
German water hazard class
3
Source
Risk Statements
22
-
37/38
-
41
Source
20/21/22
-
36/38
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Signal Word
Danger
Source
Safety Statements
26
-
36/39
Source
26
-
36/37
Source
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
GHS Hazard statements
H302
-
H315
-
H318
-
H335
Source
H301
-
H311
-
H332
-
H315
-
H319
-
H227
Source
Refractive Index
Flash Point
Hydrophobicity(logP)
Boiling Point
MSDS Link
TSCA Listed
Storage Warning
Source
Source
Source