8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 157773
• Molecular Formular: C12H5ClO3
• Molecular Mass: 232.6193
• Monoisotopic Mass: 231.9927217
• SMILES: c1cc2c(ccc3c2c(c1)C(=O)OC3=O)Cl
• Canonical SMILES: O=C1OC(=O)c2c3c1cccc3c(cc2)Cl
• InChI: InChI=1S/C12H5ClO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H
• InChIKey: UJEUBSWHCGDJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 8-chloro-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 6-Chloronaphtho[1,8,8a-c,d]pyran-1,3-dione; 4-Chloro-1,8-naphthalic anhydride; 6-氯萘并[1,8,8a-c,d]吡喃-1,3-二酮; 4-氯-1,8-萘二甲酸酐; 4-氯-1,8-萘二甲酐

Database IDs

• CAS Number: 4053-08-1
• EC Number: 223-760-7
• MDL Number: MFCD00006928
• Beilstein Number: 178072
• PubChem SID: 24845242; 162251910
• PubChem CID: 77672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0161052
• LogD (pH = 7.4): 3.0161052
• Log P: 3.0161052
• Molar Refractivity: 58.62 cm^3
• Polarizability: 23.459799 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-206 °C (dec.); 208-214°C

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: QL6127295
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (T); 94%
• Empirical Formula (Hill Notation): C12H5ClO3