3-(2-chloroethyl)-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 139171
• Molecular Formular: C14H10ClNO2
• Molecular Mass: 259.6877
• Monoisotopic Mass: 259.04000625
• SMILES: c1cc2cccc3c2c(c1)c(=O)n(c3=O)CCCl
• Canonical SMILES: ClCCn1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C14H10ClNO2/c15-7-8-16-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(16)18/h1-6H,7-8H2
• InChIKey: AWVXDWQRGJLTBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 3-(2-chloroethyl)-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: N-(2-Chloroethyl)-1,8-naphthalimide; N-(2-氯乙基)-1,8-萘二甲酰亚胺

Database IDs

• CAS Number: 74732-00-6
• MDL Number: MFCD00012444
• PubChem SID: 24859212; 162233419
• PubChem CID: 522559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5710657
• LogD (pH = 7.4): 2.5710657
• Log P: 2.5710657
• Molar Refractivity: 70.005 cm^3
• Polarizability: 27.132614 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C14H10ClNO2