2-chloro-3-(pyrrolidin-1-yl)-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 138155
• Molecular Formular: C14H12ClNO2
• Molecular Mass: 261.70358
• Monoisotopic Mass: 261.05565631
• SMILES: c1ccc2c(c1)C(=O)C(=C(C2=O)Cl)N1CCCC1
• Canonical SMILES: ClC1=C(N2CCCC2)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H12ClNO2/c15-11-12(16-7-3-4-8-16)14(18)10-6-2-1-5-9(10)13(11)17/h1-2,5-6H,3-4,7-8H2
• InChIKey: QWKZKEUBFVSTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(pyrrolidin-1-yl)-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-chloro-3-(pyrrolidin-1-yl)naphthalene-1,4-dione
• Synonyms: 2-Chloro-3-pyrrolidino-1,4-naphthoquinone; 2-氯-3-吡咯烷-1,4-萘醌

Database IDs

• CAS Number: 59641-25-7
• MDL Number: MFCD00010368
• PubChem SID: 162232413
• PubChem CID: 621565

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9488561
• LogD (pH = 7.4): 1.9488574
• Log P: 1.9488574
• Molar Refractivity: 72.2097 cm^3
• Polarizability: 26.459352 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H12ClNO2