(2H7)-1H-indole

• ChemBase ID: 135625
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: c1ccc2c(c1)cc[nH]2
• Canonical SMILES: c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
• InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₇)-1H-indole
• IUPAC Traditional name: (^2H₇)indole
• Synonyms: Indole-d7; 吲哚-d7

Database IDs

• MDL Number: MFCD06658561
• PubChem SID: 162229898
• PubChem CID: 12196805

CALCULATED PROPERTIES

• Acid pKa: 16.437037
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.072008
• LogD (pH = 7.4): 2.072008
• Log P: 2.072008
• Molar Refractivity: 37.1445 cm^3
• Polarizability: 15.702739 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-54 °C
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-37/38-41-50/53
• Safety Statements: 26-36/37/39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Empirical Formula (Hill Notation): C8D7N

DETAILS

Sigma Aldrich - 674621

Packaging
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.