2,5-diethoxybenzoyl chloride

• ChemBase ID: 142003
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: CCOc1ccc(c(c1)C(=O)Cl)OCC
• Canonical SMILES: CCOc1ccc(c(c1)C(=O)Cl)OCC
• InChI: InChI=1S/C11H13ClO3/c1-3-14-8-5-6-10(15-4-2)9(7-8)11(12)13/h5-7H,3-4H2,1-2H3
• InChIKey: SRINATMKXDIOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethoxybenzoyl chloride
• IUPAC Traditional name: 2,5-diethoxybenzoyl chloride
• Synonyms: 2,5-Diethoxybenzoyl chloride; 2,5-二乙氧基苯甲酰氯

Database IDs

• CAS Number: 870703-51-8
• MDL Number: MFCD06200718
• PubChem SID: 24882995; 162236235
• PubChem CID: 16217754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5624318
• LogD (pH = 7.4): 2.5624318
• Log P: 2.5624318
• Molar Refractivity: 59.5963 cm^3
• Polarizability: 22.827765 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H13ClO3

DETAILS

Sigma Aldrich - 638986

Packaging
1 g in glass bottle