(2H5)aniline

• ChemBase ID: 106243
• Molecular Formular: C6H7N
• Molecular Mass: 93.12648
• Monoisotopic Mass: 93.05784923
• SMILES: Nc1ccccc1
• Canonical SMILES: Nc1ccccc1
• InChI: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
• InChIKey: PAYRUJLWNCNPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)aniline
• IUPAC Traditional name: (^2H₅)aniline
• Synonyms: Aniline-2,3,4,5,6-d5; Benzen-2,3,4,5,6-d5-amine; 2,3,4,5,6-Pentadeuteroaniline; Phenyl-d5 amine; Aniline-d5; ANILINE-2,3,4,5,6-D₅; Aniline-d5; 苯胺-2,3,4,5,6-d5; 苯胺-d5

Database IDs

• CAS Number: 4165-61-1
• EC Number: 224-015-9
• MDL Number: MFCD00044420
• Beilstein Number: 2208322
• PubChem SID: 24850523; 24867858; 162092922
• PubChem CID: 123211

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: 11.519636 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: 1.076 g/mL at 25 °C
• Refractive Index: n20/D 1.5836(lit.)
• Vapor Pressure: 0.7 mmHg ( 25 °C)
• Vapor Density: 3.22 (184 °C, vs air)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1547
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/21/22-40-48/23/24/25-50
• Safety Statements: 28-36/37-45-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• Explode Limits: 11 %
• GHS Hazard statements: H302-H312-H332-H351-H400
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1547 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Grade: analytical standard
• Isotopic Purity: 98 atom % D
• Packaging: ampule of 100 mg
• Mol. Weight: mol wt 98.06 by atom % calculation
• Linear Formula: C6D5NH2

DETAILS

MP Biomedicals - 02520329

C₆D₅NH₂
Purity: 99% D atom.

Sigma Aldrich - 175692

Packaging
1, 5 g in ampule
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.

Toronto Research Chemicals - A662477

Deuterated aniline