1-bromo-4-isocyanatonaphthalene

• ChemBase ID: 151762
• Molecular Formular: C11H6BrNO
• Molecular Mass: 248.07544
• Monoisotopic Mass: 246.96327582
• SMILES: c1ccc2c(c1)c(ccc2Br)N=C=O
• Canonical SMILES: O=C=Nc1ccc(c2c1cccc2)Br
• InChI: InChI=1S/C11H6BrNO/c12-10-5-6-11(13-7-14)9-4-2-1-3-8(9)10/h1-6H
• InChIKey: VWVGFGCFRGMOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-isocyanatonaphthalene
• IUPAC Traditional name: 1-bromo-4-isocyanatonaphthalene
• Synonyms: 1-Bromo-4-isocyanatonaphthalene; 1-溴-4-萘基异氰酸酯

Database IDs

• CAS Number: 1591-96-4
• MDL Number: MFCD04974073
• PubChem SID: 162245912; 24880463
• PubChem CID: 4377707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6410308
• LogD (pH = 7.4): 3.6410308
• Log P: 3.6410308
• Molar Refractivity: 59.203 cm^3
• Polarizability: 22.84567 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: BrC10H6NCO

DETAILS

Sigma Aldrich - 569011

Caution
Refrigerate
Packaging
1 g in glass bottle