4-[(2H)oxy](2H4)aniline

• ChemBase ID: 149765
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: c1cc(ccc1N)O
• Canonical SMILES: Nc1ccc(cc1)O
• InChI: InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
• InChIKey: PLIKAWJENQZMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(^2H)oxy](^2H₄)aniline
• IUPAC Traditional name: 4-[(^2H)oxy](^2H₄)aniline
• Synonyms: 4-Aminophenol-d7; 4-氨基苯酚-d7

Database IDs

• CAS Number: 285132-88-9
• MDL Number: MFCD01074232
• PubChem SID: 162243927; 24872658
• PubChem CID: 16213515

CALCULATED PROPERTIES

• Acid pKa: 10.399948
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.57626426
• LogD (pH = 7.4): 0.8355824
• Log P: 0.84075457
• Molar Refractivity: 32.7393 cm^3
• Polarizability: 12.168763 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190 °C(lit.)
• Flash Point: 195 °C; 383 °F
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2512
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/22-50/53-68
• Safety Statements: 28-36/37-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332-H341-H410
• GHS Precautionary statements: P273-P281-P501
• RID/ADR: UN 2512 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 116.03 by atom % calculation
• Linear Formula: D2NC6D4OD

DETAILS

Sigma Aldrich - 491519

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.