1,5-dichloro-2-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 9007
• Molecular Formular: C7H2Cl2F3NO2
• Molecular Mass: 259.9974896
• Monoisotopic Mass: 258.94146833
• SMILES: c1(c(cc(c(c1)C(F)(F)F)Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C7H2Cl2F3NO2/c8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12/h1-2H
• InChIKey: VLVNHMVSVDVAOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloro-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,5-dichloro-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 2,4-Dichloro-5-nitrobenzotrifluoride; 2,4-Dichloro-5-(trifluoromethyl)nitrobenzene; 1,5-Dichloro-2-nitro-4-(trifluoromethyl)benzene; 2,4-Dichloro-5-nitrobenzotrifluoride 98%; 2,4-Dichloro-5-nitrobenzotrifluoride; 2,4-二氯-5-硝基三氟甲苯; 2,4-二氯-5-硝基三氟甲基苯

Database IDs

• CAS Number: 400-70-4
• MDL Number: MFCD00007073
• Beilstein Number: 2467459
• PubChem SID: 24854002; 160972314
• PubChem CID: 621179

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.999168
• LogD (pH = 7.4): 3.999168
• Log P: 3.999168
• Molar Refractivity: 47.9618 cm^3
• Polarizability: 17.720722 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57°C; 53-57°C; 55-57 °C(lit.); 55-57°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H2(NO2)CF3

DETAILS

Sigma Aldrich - 235814

Packaging
25 g in poly bottle