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109-97-7 molecular structure
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1H-pyrrole

ChemBase ID: 85598
Molecular Formular: C4H5N
Molecular Mass: 67.0892
Monoisotopic Mass: 67.04219917
SMILES and InChIs

SMILES:
[nH]1cccc1
Canonical SMILES:
c1ccc[nH]1
InChI:
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
InChIKey:
KAESVJOAVNADME-UHFFFAOYSA-N

Cite this record

CBID:85598 http://www.chembase.cn/molecule-85598.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrrole
IUPAC Traditional name
pyrrole
Synonyms
Pyrrole
1H-Pyrrole
Azole
Divinylenimine
Imidole
PYRROLE
二乙烯亚胺
氮杂茂
氮茂
吡咯
CAS Number
109-97-7
EC Number
203-724-7
MDL Number
MFCD00005216
Beilstein Number
1159
Merck Index
148014
PubChem SID
24901681
24888099
24848030
162072714
PubChem CID
8027
CHEBI ID
19203
CHEMBL
16225
Chemspider ID
7736
FEMA ID
3386
Gmelin ID
1705
Unique Ingredient Identifier
86S1ZD6L2C
Wikipedia Title
Pyrrole
Council of Europe Number
2381
Flavis Number
14.041

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.003351  H Acceptors
H Donor LogD (pH = 5.5) 1.0531299 
LogD (pH = 7.4) 1.0531299  Log P 1.0531299 
Molar Refractivity 20.8168 cm3 Polarizability 8.0447035 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
-23 °C(lit.) expand Show data source
-23°C expand Show data source
Boiling Point
129 - 131°C expand Show data source
131 °C(lit.) expand Show data source
131°C expand Show data source
131°C expand Show data source
Flash Point
33.3°C expand Show data source
33.33 °C expand Show data source
36 °C expand Show data source
36°C expand Show data source
38°C(100°F) expand Show data source
96.8 °F expand Show data source
Auto Ignition Point
550 °C expand Show data source
Density
0.967 expand Show data source
0.967 g cm-3 expand Show data source
0.967 g/mL at 25 °C(lit.) expand Show data source
0.97 g/ml expand Show data source
Refractive Index
1.5090 expand Show data source
n20/D 1.508(lit.) expand Show data source
n20/D 1.509 expand Show data source
Vapor Pressure
7 mmHg at 23 °C expand Show data source
Vapor Density
2.31 (vs air) expand Show data source
Viscosity
0.001225 Pa s expand Show data source
Heat Capacity
1.903 J k-1 mol k-1 expand Show data source
Std enthalpy of combustion
2242 kJ mol-1 expand Show data source
Std enthalpy of formation
108.2 kJ mol-1 (gas) expand Show data source
Organoleptic
nutty; ethereal; sweet expand Show data source
Storage Condition
2-8°C, Desiccate, Store Under Nitrogen, Protect from light expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
Flammable/Toxic/Harmful/Keep Cold/Store under Argon/Air Sensitive/Moisture Sensitive/Light Sensitive expand Show data source
RTECS
UX9275000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1992 expand Show data source
1992, 1993 expand Show data source
1993 expand Show data source
UN1992 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
3Y expand Show data source
Risk Statements
10-20-25-41 expand Show data source
R:10 expand Show data source
Safety Statements
26-37/39-45 expand Show data source
9-26-36/39-45-60 expand Show data source
S:9-16-29 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
128 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
NFPA704
NFPA 704 diagram
2
2
0
expand Show data source
Explode Limits
3.1-14.8% expand Show data source
GHS Hazard statements
H226-H301 + H331-H315-H318 expand Show data source
H226-H301-H318-H332 expand Show data source
H301-H331-H318-H226 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1992 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
FCC expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97.0% (GC) expand Show data source
≥98% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
NI expand Show data source
purum expand Show data source
reagent grade expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H5N expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151998 external link
Purity: 98%
1 ml = approx. 0.97 g
A yellowish-brown liquid
Sigma Aldrich - 131709 external link
Packaging
25, 100, 500 mL in glass bottle
Sigma Aldrich - W338605 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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