2-(4-amino-2-methylphenyl)-5-chloro-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 138180
• Molecular Formular: C15H11ClN2O2
• Molecular Mass: 286.71304
• Monoisotopic Mass: 286.05090528
• SMILES: Cc1cc(ccc1N1C(=O)c2ccc(cc2C1=O)Cl)N
• Canonical SMILES: Nc1ccc(c(c1)C)N1C(=O)c2c(C1=O)cc(cc2)Cl
• InChI: InChI=1S/C15H11ClN2O2/c1-8-6-10(17)3-5-13(8)18-14(19)11-4-2-9(16)7-12(11)15(18)20/h2-7H,17H2,1H3
• InChIKey: LIVAQMJLPOCEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-2-methylphenyl)-5-chloro-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(4-amino-2-methylphenyl)-5-chloroisoindole-1,3-dione
• Synonyms: N-(4-Amino-2-methylphenyl)-4-chlorophthalimide; N-(4-氨基-2-甲基苯基)-4-氯酞酰亚胺

Database IDs

• CAS Number: 58230-69-6
• EC Number: 261-173-8
• MDL Number: MFCD00005892
• PubChem SID: 162232438; 24852526
• PubChem CID: 93991

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.861785
• LogD (pH = 7.4): 2.8635747
• Log P: 2.8635976
• Molar Refractivity: 78.5355 cm^3
• Polarizability: 28.887064 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210 °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: 99%
• Empirical Formula (Hill Notation): C15H11ClN2O2

DETAILS

Sigma Aldrich - 208728

Packaging
10 g in glass bottle