1,3-bis(propan-2-yl) 5-nitrobenzene-1,3-dicarboxylate

• ChemBase ID: 157978
• Molecular Formular: C14H17NO6
• Molecular Mass: 295.28788
• Monoisotopic Mass: 295.10558727
• SMILES: CC(C)OC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OC(C)C)C
• InChI: InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3
• InChIKey: VJAWBEFMCIINFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl) 5-nitrobenzene-1,3-dicarboxylate
• IUPAC Traditional name: nitrothal-isopropyl
• Synonyms: Diisopropyl 5-nitroisophthalate; Nitrothal-isopropyl; 5-亚硝基异邻苯二甲酸二异丙酯; 酞菌酯

Database IDs

• CAS Number: 10552-74-6
• EC Number: 234-139-5
• MDL Number: MFCD00055456
• PubChem SID: 162252114
• PubChem CID: 43704

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.46695
• LogD (pH = 7.4): 3.46695
• Log P: 3.46695
• Molar Refractivity: 75.7681 cm^3
• Polarizability: 28.500795 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: CZ4330000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H17NO6

DETAILS

Sigma Aldrich - 36179

Legal Information
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