2,5-Dimethyl-1-phenylpyrrole

HCID 66518

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Basic information

CAS: 83-24-9
Standard SMILES: Cc1ccc(C)n1-c1ccccc1
InChIKey: JNXIFVSGXLGULI-UHFFFAOYSA-N
Molecular formula: C12H13N
Average molar mass: 171.24 g/mol
Monoisotopic mass: 171.10479942

Names & identifiers

Preferred name: 2,5-Dimethyl-1-phenylpyrrole
IUPAC: 2,5-dimethyl-1-phenylpyrrole
English name: 2,5-DIMETHYL-1-PHENYLPYRROLE
Molecular formula: C12H13N
Molecular weight: 171.24

Names & synonyms

2,5-Dimethyl-1-phenylpyrrole83-24-92,5-Dimethyl-1-phenyl-1H-pyrrole1H-Pyrrole, 2,5-dimethyl-1-phenyl-1-Phenyl-2,5-dimethylpyrroleG3AC4XDN4ANSC-163170DTXSID2058889RefChem:82932DTXCID7048328InChI=1/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2HJNXIFVSGXLGULI-UHFFFAOYSA-N

Show more names

AKOS BB-3478N-Phenyl-2,5-diMethylpyrrole2,5-dimethyl-1-phenyl-1h-pyrrol2,5-Dimethyl-1-phenylpyrrole>Pyrrole, 2,5-dimethyl-1-phenyl-1-Phenyl-2,5-dimethyl-1H-pyrrole2,5-Dimethyl-1-phenylpyrrole 97%

Pyrrole, 2,5-dimethyl-1-phenyl-MFCD00022464EINECS 201-461-2NSC163170NSC 163170UNII-G3AC4XDN4ASCHEMBL65301Pyrrole,5-dimethyl-1-phenyl-

Database identifiers

CAS: 83-24-9
PubChem CID: 66518
DTXSID: DTXSID2058889
UNII: G3AC4XDN4A
EC Number: 201-461-2
Nikkaji: J192.608J

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 4.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 51 · 51-52 °C
Boiling point: 155 · 155-160°C 15mm
Density: 0.96 · 0.96±0.1 g/cm3(Predicted)
Flash point: 155 · 155-160°C/15mm
storage temp.: Keep Cold
solubility: soluble in Methanol
form: powder to crystal
pka: -2.76 · -2.76±0.70(Predicted)
color: Light yellow to Brown to Dark green
BRN: 124370 · 124370
CAS DataBase Reference: 83 · 83-24-9(CAS DataBase Reference)
FDA UNII: 3 AC4XDN4A · G3AC4XDN4A
EPA Substance Registry System: 1 H-Pyrrole, · 1H-Pyrrole, 2,5-dimethyl-1-phenyl- (83-24-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36/37-24/25
Hazard Note: Keep Cold
TSCA: TSCA listed
HS Code: 29339900 · 29339900

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
hs_code: 29339900
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
hazard_note: Keep Cold
safety_code: 36/37-24/25
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501