2-bromo-1,3,5-trimethyl-4-nitrobenzene

• ChemBase ID: 10304
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: c1(cc(c(c(c1Br)C)[N+](=O)[O-])C)C
• Canonical SMILES: [O-][N+](=O)c1c(C)cc(c(c1C)Br)C
• InChI: InChI=1S/C9H10BrNO2/c1-5-4-6(2)9(11(12)13)7(3)8(5)10/h4H,1-3H3
• InChIKey: IUFDRRDWXUSFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3,5-trimethyl-4-nitrobenzene
• IUPAC Traditional name: 2-bromo-1,3,5-trimethyl-4-nitrobenzene
• Synonyms: 2-Bromo-4-nitromesitylene; 2-Bromo-4-nitro-1,3,5-trimethylbenzene; 2-Bromo-1,3,5-trimethyl-4-nitrobenzene; 3-Bromo-2,4,6-trimethylnitrobenzene; 1-Bromo-3-nitro-2,4,6-trimethylbenzene; 4-Bromo-2-nitromesitylene; 2-溴-4-硝基-1,3,5-三甲基苯; 1-溴-3-硝基-2,4,6-三甲基苯; 4-溴-2-硝基均三甲苯

Database IDs

• CAS Number: 90561-85-6
• MDL Number: MFCD00015924
• Beilstein Number: 1958703
• PubChem SID: 160973611; 24882933
• PubChem CID: 2757200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2222466
• LogD (pH = 7.4): 4.2222466
• Log P: 4.2222466
• Molar Refractivity: 55.1249 cm^3
• Polarizability: 20.38283 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-62°C; 59-64 °C(lit.); 64-66°C
• Boiling Point: 106-107 °C/1.3 mmHg(lit.); 106-107°C/1.3mm; 106-107°C/1.3mm

Safety Information

• Storage Warning: LIGHT SENSITIVE; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90+%; 95%; 97%
• Empirical Formula (Hill Notation): C9H10BrNO2

DETAILS

Sigma Aldrich - 638382

Packaging
1 g in glass bottle