4-ethynyl-1-fluoro-2-methylbenzene

• ChemBase ID: 142016
• Molecular Formular: C9H7F
• Molecular Mass: 134.1502832
• Monoisotopic Mass: 134.05317844
• SMILES: Cc1cc(ccc1F)C#C
• Canonical SMILES: C#Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C9H7F/c1-3-8-4-5-9(10)7(2)6-8/h1,4-6H,2H3
• InChIKey: GSGKOWLZNQXGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-1-fluoro-2-methylbenzene
• IUPAC Traditional name: 4-ethynyl-1-fluoro-2-methylbenzene
• Synonyms: 4-Ethynyl-1-fluoro-2-methylbenzene; 4-乙炔基-1-氟-2-甲苯

Database IDs

• CAS Number: 351002-93-2
• MDL Number: MFCD06200682
• PubChem SID: 24874195; 162236248
• PubChem CID: 16213797

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7802045
• LogD (pH = 7.4): 2.7802045
• Log P: 2.7802045
• Molar Refractivity: 36.4879 cm^3
• Polarizability: 14.316449 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-170 °C(lit.)
• Flash Point: 37 °C; 98.6 °F
• Density: 1.007 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5210(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H318
• GHS Precautionary statements: 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
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: FC6H3(CH3)C≡CH

DETAILS

Sigma Aldrich - 521205

Packaging
1, 5 g in glass bottle