Basic information
- Standard SMILES
Cn1cccc1- InChIKey
OXHNLMTVIGZXSG-UHFFFAOYSA-N- Molecular formula
- C5H7N
- Average molar mass
- 81.12 g/mol
- Monoisotopic mass
- 81.05784922
Overview
1-Methylpyrrole is a member of pyrroles.
Names & identifiers
- Preferred name
- 1-Methylpyrrole
- IUPAC
- 1-methylpyrrole
- English name
- 1-Methylpyrrole
- Molecular formula
- C5H7N
- Molecular weight
- 81.12
Names & synonyms
1-Methylpyrrole1-Methyl-1H-pyrroleN-METHYLPYRROLE96-54-81H-Pyrrole, 1-methyl-Pyrrole, 1-methyl-DTXSID3052648NG5GPN98ZGNSC-65440DTXCID4031221RefChem:76411202-513-7
Show more names
1H-pyrrole,1-methyl-1-methyl-pyrrolpyrrole,1-methyl-
N-Methyl pyrroleMethylpyrroleN-Methylpyrrol1-methylpyrrolMFCD000053451257247-93-0CCRIS 2934EINECS 202-513-7
Database identifiers
- CAS
27417-39-6、96-54-8- PubChem CID
- 7304
- DTXSID
DTXSID3052648- ChEMBL
CHEMBL1234459- ChEBI
CHEBI:89012- UNII
- NG5GPN98ZG
- EC Number
- 202-513-7
- Nikkaji
- J2.431.884B、J40.162E
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 4.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 37.2
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Pyrroles
SpringerMaterials PropertiesSchoenflies notation
LogP
1.21
1.15
Density0.9145 @ 15°C
Flash Point16 °C
Boiling Point
The Guide in the Emergency Response Guidebook is for "Flammable liquid, n.o.s." 112-113 °C
112.00 to 113.00 °C. @ 760.00 mm Hg
112.81 °C @760 [mm Hg]
Melting Point-57.00 °C. @ 760.00 mm Hg
Vapor Pressure
21.4 [mmHg]
15 [mm Hg] @20.2 °C
Physical DescriptionColorless liquid; [Hawley] Bright yellow liquid; [Ullmann]
Physicochemical properties
- Melting point
- -57 °C · -57 °C (lit.)
- Boiling point
- 112 · 112-113 °C (lit.)
- Density
- 0.914 g/mL · 0.914 g/mL at 25 °C (lit.)
- vapor density
- 2.8 · 2.8 (vs air)
- vapor pressure
- 15 mm · 15 mm Hg ( 20.2 °C)
- refractive index
- 20 · n20/D 1.489
- Flash point
- 59 °F · 59 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 13 g/l · 13g/l
- form
- liquid
- pka
- -2.8 · -2.80±0.70(Predicted)
- color
- yellow-brown
- PH
- 10.4 · 10.4 (10g/l, H2O, 10℃)
- Odor
- 1 % · at 1.00 % in dipropylene glycol. powerful smoky woody herbal
- Odor Type
- woody
- biological source
- synthetic
- explosive limit
- 1.4 · 1.4-8.5%(V)
- Water Solubility
- Soluble in organic solvents such as alcohol and so on, but insoluble in water.
- BRN
- 104181 · 104181
- Henry's Law Constant
- 9 · 9.0×10-3 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- Major Application
- flavors and fragrances
- InChI
- 1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
- InChIKey
- OXHNLMTVIGZXSG-UHFFFAOYSA-N
- SMILES
- Cn1cccc1
- LogP
- 1.21 · 1.210
- CAS DataBase Reference
- 96 · 96-54-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 GPN98ZG · NG5GPN98ZG
- NIST Chemistry Reference
- 1 H-Pyrrole, · 1H-Pyrrole, 1-methyl-(96-54-8)
- EPA Substance Registry System
- 1 H-Pyrrole, · 1H-Pyrrole, 1-methyl- (96-54-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H302-H315
- Precautionary statements
- 210 · P210-P233-P240-P241-P301+P312-P303+P361+P353
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xi,Xn
- Risk Statements
- 11 · 11-36/37/38-37/38-22
- Safety Statements
- 16 · 16-26-36-37-25-23
- RIDADR
- 1993 · UN 1993 3/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 9640000 · UX9640000
- Autoignition Temperature
- 400 °C · 400 °C
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29339990 · 29339990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralFlam · Acute Tox. 4 OralFlam. Liq. 2Skin Irrit. 2
- Toxicity
- 50 orally · LD50 orally in Rabbit: 1400 mg/kg LD50 dermal Rabbit > 400 mg/kg
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (89.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1523 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1H-Pyrrole, 1-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1-Methylpyrrole: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Flammable liquid; [Hawley] A skin irritant; [eChemPortal: ERMA] An irritant; [MSDSonline] Harmful if swallowed; LD50 (rats) = 1400 mg/kg; Rats inhaling saturated concentration at room temperature die after 1 hour; Severe mucosal irritation and narcosis were observed; [Ullmann]
Hazard Classes and CategoriesAcute Tox. 4 (89.9%)
Safety & protection
Protective Action Criteria (PAC)
12 [mg/m3]
130 [mg/m3]
790 [mg/m3]
Toxicology
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Toxicity DataLC50 (rat) = >5.6 mg/l/4H;
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UX9640000
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29339990
- Toxicity
- LD50 orally in Rabbit: 1400 mg/kg LD50 dermal Rabbit > 400 mg/kg
- risk_code
- 11-36/37/38-37/38-22
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xi,Xn
- safety_code
- 16-26-36-37-25-23
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225-H302-H315
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 4 OralFlam. Liq. 2Skin Irrit. 2
- Autoignition Temperature
- 400 °C
- Precautionary statements
- P210-P233-P240-P241-P301+P312-P303+P361+P353
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
UsesUsed in organic synthesis; [Hawley]
General Manufacturing Information1H-Pyrrole, 1-methyl-: ACTIVE
Applications
Description1-Methylpyrrole is a fundamental structural unit employed in synthesis, belonging to the class of pyrrole compounds. It can be used as a monomer for preparing thin-film polymers and is utilised in electrochemical research. It also participates in photoaddition and substitution reactions, and is used to prepare hybrid compounds such as 1-methyl-2-(1,2-diphenylethyl)pyrrole.
UsesOrganic synthesis.
Uses1-Methylpyrrole, can be used as organic synthetic materials, widely used in medicine. It is also used as a pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: 1-Methylpyrrole is a member of pyrroles.
Related reactions
139 records
Linked notes
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