1-isocyano-4-methoxybenzene

• ChemBase ID: 37494
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: c1cc(ccc1[N+]#[C-])OC
• Canonical SMILES: COc1ccc(cc1)[N+]#[C-]
• InChI: InChI=1S/C8H7NO/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,2H3
• InChIKey: MIEQKTRWKZYUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyano-4-methoxybenzene
• IUPAC Traditional name: 1-isocyano-4-methoxybenzene
• Synonyms: 1-Isocyano-4-methoxybenzene; 4-Methoxyphenyl isocyanide; 4-甲氧基苯异腈

Database IDs

• CAS Number: 10349-38-9
• MDL Number: MFCD02664592
• PubChem SID: 161000801; 24881510
• PubChem CID: 449765

CALCULATED PROPERTIES

• Acid pKa: 16.632895
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.4581218
• LogD (pH = 7.4): -0.4581218
• Log P: -0.4581218
• Molar Refractivity: 46.4026 cm^3
• Polarizability: 15.025262 Å^3
• Polar Surface Area: 13.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33 °C(lit.)
• Flash Point: 107 °C; 224.6 °F

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Linear Formula: H3COC6H4NC

DETAILS

Sigma Aldrich - 594458

Packaging
1 g in glass bottle