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Molecule
ID:13648
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₆H₆BrN
Molecular Mass
172.02254
Exact Mass
170.9683612
Charge
0
InChI
InChI=1S/C6H6BrN/c1-5-2-3-8-6(7)4-5/h2-4H,1H3
InChIKey
LSZMVESSGLHDJE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccnc(c1)Br
Isomeric Smiles
n1c(Br)cc(cc1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2430248
LogD (pH = 7.4)
2.2432663
Log P
2.2432694
Molar Refractivity
37.4073
Polarizability
14.066959
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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Quote
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
Synonyms
•
IUPAC Traditional name
•
IUPAC name
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
•
TRC
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR6454
Matrix Scientific
011081
Sigma Aldrich
349984
TRC
B685575
Chemik
CHH01191
Enamine
EN300-65890
Alfa Aesar
B25253
Bide Pharmatech
BD3454
A&J Pharmtech
AJA-O12377
AJA-O38922
Academic Data
PubChem
2734087
Names and Identifiers
Synonyms
2-Bromo-4-methylpyridine
2-溴-4-甲基吡啶
2-Bromo-4-methylpyridine
2-Bromo-4-methylpyridine 98%
4-Methyl-2-bromopyridine
2-Bromo-4-methylpyridine
2-Bromo-4-picoline
2-Bromo-4-picoline
IUPAC Traditional name
2-bromo-4-methylpyridine
IUPAC name
2-bromo-4-methylpyridine
Registration numbers
PubChem SID
24861720
160976955
CAS Number
4926-28-7
MDL Number
MFCD00082590
PubChem CID
2734087
EC Number
000-000-0
Beilstein Number
107331
Molecule Details
Sigma Aldrich
349984
Packaging
1, 10 g in glass bottle
TRC
B685575
An intermediate of pyridinyl pyrrole compounds as proton pump inhibitors with improved gastric acid secretion suppressive activity.
References
PubChem Literature
From Data Sources
•
Godula, K., et al.: Science, 312, 67 (2005)
•
Davies, H., et al.: Nature, 451, 417 (2005)
•
Tomasi, J., et al.: Chem. Rev., 105, 2999 (2005)
Bioactivity
PubChem BioAssay
Registration numbers
•
PubChem SID
•
CAS Number
•
MDL Number
•
PubChem CID
•
EC Number
•
Beilstein Number
Properties
•
Physical Property
•
Product Information
•
Safety Information
Properties
Physical Property
Boiling Point
87°C/10mm
Source
87 °C/10 mmHg(lit.)
Source
87°C/10mm
Source
Refractive Index
1.5610
Source
1.561
Source
n20/D 1.561(lit.)
Source
1.5630
Source
1.545
Source
1.545 g/mL at 25 °C(lit.)
Source
113°C
Source
235.4 °F
Source
113 °C
Source
>110°C(230°F)
Source
290 - 292°C
Source
2.091
Source
Product Information
97%
Source
95%
Source
96%
Source
98%
Source
C6H6BrN
Source
Download link
Source
Safety Information
Download link
Source
Download link
Source
Download link
Source
false
Source
否
Source
Storage Warning
IRRITANT
Source
Irritant
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P261
-
P301+P310
-
P305+P351+P338
-
P361
-
P405
-P501A
Source
GHS Signal Word
Warning
Source
German water hazard class
3
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
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Source
Risk Statements
36/37/38
Source
20/21/22
-
36/38
Source
Safety Statements
26
-
36
Source
26
-
36/37
Source
European Hazard Symbols
Irritant (Xi)
Source
Harmful (X)
GHS Hazard statements
H315
-
H319
-
H335
Source
H301
-
H311
-
H332
-
H315
-
H319
Source
Density
Flash Point
Melting Point
Hydrophobicity(logP)
Purity
Empirical Formula (Hill Notation)
Certificate of Analysis
MSDS Link
TSCA Listed
Source
Source