2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde

HCID 66515

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Basic information

CAS: 83-18-1
Standard SMILES: Cc1cc(C=O)c(C)n1-c1ccccc1
InChIKey: LNROIXNEIZSESG-UHFFFAOYSA-N
Molecular formula: C13H13NO
Average molar mass: 199.25 g/mol
Monoisotopic mass: 199.09971404

Names & identifiers

Preferred name: 2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
IUPAC: 2,5-dimethyl-1-phenylpyrrole-3-carbaldehyde
English name: 2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
Molecular formula: C13H13NO
Molecular weight: 199.25

Names & synonyms

83-18-12,5-Dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde2,5-Dimethyl-1-Phenylpyrrole-3-Carboxaldehyde1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-PW8ELR8SUDEINECS 201-458-6NSC 68230NSC-682302,5-dimethyl-1-phenyl-1H-Pyrrole-3-carboxaldehydeDTXSID2058887Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-3-FORMYL-2,5-DIMETHYL-1-PHENYLPYRROLE

Show more names

AKOS BB-3479AURORA KA-4262ASISCHEM N47716AKOS BBS-000007722,5-dimethyl-1-phenylpyrrole-3-carboxaldehid2,5-dimethyl-1-phenyl-pyrrole-3-carbaldehyde2,5-dimethyl-1-phenyl-3-pyrrolecarboxaldehyde

RefChem:444506DTXCID7048326Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-(8CI)2,5-dimethyl-1-phenylpyrrole-3-carbaldehydeMFCD000514942,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde; 3-Formyl-2,5- dimethyl-1-phenylpyrrole; NSC 68230NSC68230UNII-PW8ELR8SUD

Database identifiers

CAS: 83-18-1
PubChem CID: 66515
DTXSID: DTXSID2058887
ChEMBL: CHEMBL2113933
UNII: PW8ELR8SUD
EC Number: 201-458-6
Nikkaji: J192.606C

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 22 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 223

Physicochemical properties

Melting point: 89 · 89-90°C
Boiling point: 190 °C · 190 °C(Press: 12 Torr)
Density: 1.04 · 1.04
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -5.56 · -5.56±0.70(Predicted)
Sensitive: Air Sensitive
BRN: 144790 · 144790
CAS DataBase Reference: 83 · 83-18-1(CAS DataBase Reference)
FDA UNII: 8 ELR8SUD · PW8ELR8SUD
EPA Substance Registry System: 1 H-Pyrrole-3-carboxaldehyde, · 1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl- (83-18-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335-H412-H317
Precautionary statements: 261 · P261-P264-P270-P271-P272-P273-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 22 · 22-24/25
TSCA: TSCA listed
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 13-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21585

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25
Hazard statements: H302-H315-H319-H335-H412-H317
REACH Registrations: Active
Precautionary statements: P261-P264-P270-P271-P272-P273-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501