4-{4-[(2H2)amino](2H4)phenoxy}(2H4)aniline

• ChemBase ID: 136696
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1cc(ccc1N)Oc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cc1)N
• InChI: InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2
• InChIKey: HLBLWEWZXPIGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(^2H₂)amino](^2H₄)phenoxy}(^2H₄)aniline
• IUPAC Traditional name: 4-{4-[(^2H₂)amino](^2H₄)phenoxy}(^2H₄)aniline
• Synonyms: 4,4′-Oxydianiline-d12; Bis(4-aminophenyl)ether-d12; 4,4′-二氨基二苯醚-d12; 双(4-氨基苯基)醚-d12

Database IDs

• CAS Number: 106426-62-4
• EC Number: 202-977-0
• MDL Number: MFCD01317369
• PubChem SID: 162230966
• PubChem CID: 58859561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7590333
• LogD (pH = 7.4): 1.814933
• Log P: 1.8156811
• Molar Refractivity: 61.6996 cm^3
• Polarizability: 22.992193 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-192 °C(lit.)
• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-46-23/24/25-51/53-62
• Safety Statements: 53-45-61
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H350-H361
• GHS Precautionary statements: P201-P261-P280-P301 + P310-P311
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 211.95 by atom % calculation
• Linear Formula: O(C6D4ND2)2

DETAILS

Sigma Aldrich - 569969

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.