Basic information
- CAS
2051-97-0- Standard SMILES
c1ccc(Cn2cccc2)cc1- InChIKey
FNEQHKCQXDKYEO-UHFFFAOYSA-N- Molecular formula
- C11H11N
- Average molar mass
- 157.21 g/mol
- Monoisotopic mass
- 157.08914936
Names & identifiers
- Preferred name
- 1H-Pyrrole, 1-(phenylmethyl)-
- IUPAC
- 1-benzylpyrrole
- English name
- 1-BENZYLPYRROLE
- Molecular formula
- C11H11N
- Molecular weight
- 157.21
Names & synonyms
1-BenzylpyrroleN-Benzylpyrrole1H-Pyrrole, 1-(phenylmethyl)-Pyrrole, 1-benzyl-NSC 4024EINECS 218-137-1NSC 116806DTXSID3062150RefChem:439162Pyrrole, 1-benzyl-(8CI)DTXCID6036330218-137-1
Show more names
1-Benzylpyrrole >N-Benzylpyrrole, 97%1-(phenylmethyl)pyrrole1-(phenylmethyl)-1h-pyrrol
2051-97-01-Benzyl-1H-pyrroleMFCD00963301NSC-4024NSC-1168061-benzylpyrrolFK5VAY3WJPN-Benzylpyrrole, 97%
Database identifiers
- CAS
2051-97-0- PubChem CID
- 74922
- DTXSID
DTXSID3062150- ChEMBL
CHEMBL259946- UNII
- FK5VAY3WJP
- EC Number
- 218-137-1
- Nikkaji
- J94.944B
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 4.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 121
Physicochemical properties
- Melting point
- 15 °C · 15 °C
- Boiling point
- 90 °C0.9 · 90 °C0.9 mm Hg(lit.)
- Density
- 1.03 · 1.03
- bulk density
- 1.02 g/mL · 1.020g/mL
- refractive index
- 20 · n20/D 1.5685(lit.)
- Flash point
- 115 °F · 115 °F
- form
- Liquid
- pka
- -2.9 · -2.90±0.70(Predicted)
- color
- Colorless to brown
- InChI
- 1S/C11H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-9H,10H2
- InChIKey
- FNEQHKCQXDKYEO-UHFFFAOYSA-N
- SMILES
- C(c1ccccc1)n2cccc2
- CAS DataBase Reference
- 2051 · 2051-97-0(CAS DataBase Reference)
- EPA Substance Registry System
- 1 H-Pyrrole, · 1H-Pyrrole, 1-(phenylmethyl)- (2051-97-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226-H315-H319-H335
- Precautionary statements
- 210 · P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P405-P501a-P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 10 · 10-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 2933998090 · 2933998090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationChemical: 1H-Pyrrole, 1-(phenylmethyl)-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (97.5%)；Eye Irrit. 2 (97.5%)；STOT SE 3 (97.5%)
Regulatory information
Regulatory InformationChemical: 1H-Pyrrole, 1-(phenylmethyl)-
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- hs_code
- 2933998090
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS02
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H226-H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P405-P501a-P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Pyrrole, 1-(phenylmethyl)-: INACTIVE
Applications
UsesN-benzylpyrrole may be used in the synthesis of the following:(E,Z)-3-(7,8-dimethoxy-5H-pyrrolo[2,1-a]isoindol-3-yl)-N,N-diethylacrylamide(E,Z)-7,8-dimethoxy-3-styryl-5H-pyrrolo[2,1-a]isoindolepyrroloisoquinolines(Z)-2-(7,8-dimethoxypyrrolo[1,2-b]isoquinolin-10-ylidene)-N,N-diethylacetamide(E,Z)-10-benzylidene-7,8-dimethoxy-5,10-dihydropyrrolo- [1,2-b]isoquinoline(E,Z)-7,8-dimethoxy-10-(2-methoxyvinyl)-5,10-dihydropyrrolo[1,2-b]isoquinoline(Z)-7,8-dimethoxy-10-(methoxymethylene)-5,10-dihydropyrrolo[1,2-b]isoquinoline2-cyano-N-benzylpyrroles3-cyano-N-benzylpyrroles
General DescriptionN-benzylpyrrole can be synthesized from N-benzylpyrrolidine via oxidation with 2-iodoxybenzoic acid(IBX) in presence of β-cyclodextrin in aqueous medium.
Upstream & downstream products
Upstream raw materials
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Related reactions
9 records
Compound notes
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