aniline

• ChemBase ID: 150438
• Molecular Formular: C6H7N
• Molecular Mass: 94.1198889
• Monoisotopic Mass: 94.05488412
• SMILES: c1ccc(cc1)[15NH2]
• Canonical SMILES: [15NH2]c1ccccc1
• InChI: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i7+1
• InChIKey: PAYRUJLWNCNPSJ-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: aniline
• IUPAC Traditional name: aniline
• Synonyms: Aniline-15N; 苯胺-15N

Database IDs

• CAS Number: 7022-92-6
• MDL Number: MFCD00084195
• PubChem SID: 24872331; 162244599
• PubChem CID: 11137093

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0882844
• LogD (pH = 7.4): 1.143567
• Log P: 1.1443199
• Molar Refractivity: 30.7584 cm^3
• Polarizability: 11.497764 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -6 °C(lit.)
• Boiling Point: 184 °C(lit.)
• Flash Point: 158 °F; 70 °C
• Density: 1.033 g/mL at 25 °C
• Refractive Index: n20/D 1.586(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1547
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-40-41-43-48/23/24/25-50-68
• Safety Statements: 26-27-36/37/39-45-46-61-63
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H317-H318-H331-H341-H351-H372-H400
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P311
• RID/ADR: UN 1547 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 94.10 by atom % calculation
• Linear Formula: C6H515NH2

DETAILS

Sigma Aldrich - 488100

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.