5-isocyanato-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 151962
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1cc2c(c(c1)N=C=O)CCCC2
• Canonical SMILES: O=C=Nc1cccc2c1CCCC2
• InChI: InChI=1S/C11H11NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7H,1-2,4,6H2
• InChIKey: CGGOJVMAVIDVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 1-isocyanato-5,6,7,8-tetrahydronaphthalene
• Synonyms: 1-Isocyanato-5,6,7,8-tetrahydronaphthalene; 1-异氰酸基-5,6,7,8-四氢萘

Database IDs

• CAS Number: 57235-17-3
• MDL Number: MFCD03701574
• PubChem SID: 24880396; 162246108
• PubChem CID: 4156825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3350556
• LogD (pH = 7.4): 3.3350556
• Log P: 3.3350556
• Molar Refractivity: 52.6122 cm^3
• Polarizability: 19.114546 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 264-265 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.112 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5640(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H11NO

DETAILS

Sigma Aldrich - 567833

Caution
Refrigerate
Packaging
1 g in glass bottle