Basic information
- CAS
16851-82-4- Standard SMILES
O=S(=O)(c1ccccc1)n1cccc1- InChIKey
PPPXRIUHKCOOMU-UHFFFAOYSA-N- Molecular formula
- C10H9NO2S
- Average molar mass
- 207.25 g/mol
- Monoisotopic mass
- 207.03539953
Names & identifiers
- Preferred name
- 1-Phenylsulfonylpyrrole
- IUPAC
- 1-(benzenesulfonyl)pyrrole
- English name
- 1-(Phenylsulfonyl)pyrrole
- Molecular formula
- C10H9NO2S
- Molecular weight
- 207.25
Names & synonyms
1-PhenylsulfonylpyrroleRefChem:435752623-685-31-(Phenylsulfonyl)pyrrole16851-82-41-(Phenylsulfonyl)-1H-pyrrole1-(benzenesulfonyl)pyrrole1H-Pyrrole, 1-(phenylsulfonyl)-N-BenzenesulphonylpyrroleN-BENZENESULFONYLPYRROLEMFCD000677391-(benzenesulfonyl)-1H-pyrrole
Show more names
NSC 102019BUTTPARK 95\50-50Phenyl 1-Pyrrolyl Sulfone1-(PHENYLSULPHONYL)PYRROLE
1-Benzenesulfonyl-1H-pyrrolen-phenylsulfonylpyrroleUNII-VR7W226HWCVR7W226HWCCHEMBL4492561-(phenylsulphonyl)-1H-pyrroleBDBM50266635NSC-102019
Database identifiers
- CAS
16851-82-4- PubChem CID
- 140146
- DTXSID
DTXSID20168575- ChEMBL
CHEMBL449256- UNII
- VR7W226HWC
- EC Number
- 623-685-3
- Nikkaji
- J374.993B
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 47.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Melting point
- 88 · 88-91 °C (lit.)
- Boiling point
- 368.9 · 368.9±25.0 °C(Predicted)
- Density
- 1.2784 · 1.2784 (rough estimate)
- refractive index
- 1.525 · 1.5250 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- Crystals or Crystalline Powder
- pka
- -8.5 · -8.50±0.70(Predicted)
- color
- Beige to light brown
- BRN
- 1619427 · 1619427
- InChI
- InChI=1S/C10H9NO2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-9H
- InChIKey
- PPPXRIUHKCOOMU-UHFFFAOYSA-N
- SMILES
- N1(S(C2=CC=CC=C2)(=O)=O)C=CC=C1
- CAS DataBase Reference
- 16851 · 16851-82-4(CAS DataBase Reference)
- FDA UNII
- 7 W226HWC · VR7W226HWC
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- HS Code
- 29350090 · 29350090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Cease Manufacture Update: 05-06-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7799
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29350090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Inactive
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1-(Phenylsulfonyl)pyrrole (1-phenylsulfonyl-1H-pyrrole) may be used in the synthesis of 1-(phenylsulfonyl)pyrrole-2-boronic acid, via lithiation of 1-(phenylsulfonyl)-pyrrole. It may be used for the synthesis of 1-phenylsulfonyl-1H-pyrrole-3-sulfonyl chloride derivatives, which affords sulfonamide derivatives by reaction with nitrogen nucleophiles.
General Description1-(Phenylsulfonyl)pyrrole is a heterocyclic building block. 1-(Phenylsulfonyl) group serves as N-blocking and directing group in various organic syntheses.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
47 records
Compound notes
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