2,2-difluoro-2H-1,3-benzodioxole-4-carboxylic acid

• ChemBase ID: 8940
• Molecular Formular: C8H4F2O4
• Molecular Mass: 202.1117664
• Monoisotopic Mass: 202.00776505
• SMILES: c1ccc2c(c1C(=O)O)OC(O2)(F)F
• Canonical SMILES: OC(=O)c1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C8H4F2O4/c9-8(10)13-5-3-1-2-4(7(11)12)6(5)14-8/h1-3H,(H,11,12)
• InChIKey: ZGAQVJDFFVTWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2H-1,3-benzodioxole-4-carboxylic acid
• IUPAC Traditional name: 2,2-difluoro-1,3-benzodioxole-4-carboxylic acid
• Synonyms: 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid; 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid; 2,2-二氟-1,3-苯并二噁茂-4-羧酸

Database IDs

• CAS Number: 126120-85-2
• MDL Number: MFCD01631473
• Beilstein Number: 7292629
• PubChem SID: 160972247
• PubChem CID: 2774067

CALCULATED PROPERTIES

• Acid pKa: 3.273376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4387158
• LogD (pH = 7.4): -0.7847983
• Log P: 2.6468067
• Molar Refractivity: 37.151 cm^3
• Polarizability: 14.99982 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-204 °C; 202-205°C; 202-205°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-50; 36/37/38
• Safety Statements: 26-37; 26-39-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H400; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P280-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H4F2O4

DETAILS

Sigma Aldrich - 716359

Packaging
1 g in glass bottle