(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl chloride

• ChemBase ID: 141796
• Molecular Formular: C14H13ClO2
• Molecular Mass: 248.70482
• Monoisotopic Mass: 248.06040734
• SMILES: C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)Cl
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)Cl)C
• InChI: InChI=1S/C14H13ClO2/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3/t9-/m0/s1
• InChIKey: UODROGXCIVAQDJ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(6-methoxynaphthalen-2-yl)propanoyl chloride
• IUPAC Traditional name: (2S)-2-(6-methoxynaphthalen-2-yl)propanoyl chloride
• Synonyms: (S)-2-(6-Methoxy-2-naphthyl)propionyl chloride; (S)-(+)-Naproxen chloride; (S)-2-(6-甲氧基-2-萘基)丙酰氯; (S)-(+)-萘普生氯化物

Database IDs

• CAS Number: 51091-84-0
• MDL Number: MFCD12031840
• PubChem SID: 162236030
• PubChem CID: 5491692

CALCULATED PROPERTIES

• Acid pKa: 15.53131
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5191154
• LogD (pH = 7.4): 3.5191154
• Log P: 3.5191154
• Molar Refractivity: 68.712 cm^3
• Polarizability: 27.797451 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +67.0±3.0°, c = 1 in methylene chloride

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-52
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%; ≥97.0% (GC)
• Empirical Formula (Hill Notation): C14H13ClO2

DETAILS

Sigma Aldrich - 712922

Packaging
5 g in glass bottle