2-(1H-pyrrol-1-yl)aniline

• ChemBase ID: 124608
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: n1(c2c(N)cccc2)cccc1
• Canonical SMILES: Nc1ccccc1n1cccc1
• InChI: InChI=1S/C10H10N2/c11-9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,11H2
• InChIKey: GDMZHPUPLWQIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 2-(pyrrol-1-yl)aniline
• Synonyms: 1-(2-Aminophenyl)pyrrole; 2-(1-Pyrrolyl)aniline; 2-(1H-pyrrol-1-yl)aniline; 1-(2-氨基苯基)吡咯

Database IDs

• CAS Number: 6025-60-1
• EC Number: 227-884-2
• MDL Number: MFCD00005344
• Beilstein Number: 1307631
• PubChem SID: 162218961; 24851811
• PubChem CID: 80123

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0010877
• LogD (pH = 7.4): 2.1043475
• Log P: 2.1058385
• Molar Refractivity: 60.5108 cm^3
• Polarizability: 19.506695 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-94°C; 96-98 °C(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-36; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P361-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%; 98+%
• Empirical Formula (Hill Notation): C10H10N2

DETAILS

Sigma Aldrich - 196940

Packaging
1, 10 g in glass bottle