1-fluoro-3-isocyanato-2-methylbenzene

• ChemBase ID: 143027
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: Cc1c(cccc1F)N=C=O
• Canonical SMILES: Cc1c(cccc1F)N=C=O
• InChI: InChI=1S/C8H6FNO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3
• InChIKey: OXJRWBPYWYAGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-isocyanato-2-methylbenzene
• IUPAC Traditional name: 1-fluoro-3-isocyanato-2-methylbenzene
• Synonyms: 3-Fluoro-2-methylphenyl isocyanate; 3-氟-2-甲基苯基异氰酸酯

Database IDs

• CAS Number: 60221-81-0
• MDL Number: MFCD07779361
• PubChem SID: 162237251
• PubChem CID: 12414170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5389247
• LogD (pH = 7.4): 2.5389247
• Log P: 2.5389247
• Molar Refractivity: 40.3876 cm^3
• Polarizability: 14.114822 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 159.8 °F; 71 °C
• Density: 1.164 g/mL at 25 °C
• Refractive Index: n20/D 1.518

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6FNO

DETAILS

Sigma Aldrich - 709115

Packaging
1 g in glass bottle