2,6-dibromo-4-methylaniline

• ChemBase ID: 68906
• Molecular Formular: C7H7Br2N
• Molecular Mass: 264.94518
• Monoisotopic Mass: 262.89452323
• SMILES: Nc1c(cc(cc1Br)C)Br
• Canonical SMILES: Cc1cc(Br)c(c(c1)Br)N
• InChI: InChI=1S/C7H7Br2N/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3
• InChIKey: ATDIROHVRVQMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-methylaniline
• IUPAC Traditional name: 2,6-dibromo-4-methylaniline
• Synonyms: 2,6-Dibromo-4-methylaniline; 2,6-Dibromo-p-toluidine; 2,6-Dibromo-4-methylaniline; 2,6-二溴-对甲苯胺; 2,6-二溴-4-甲基苯胺

Database IDs

• CAS Number: 6968-24-7
• EC Number: 230-182-9
• MDL Number: MFCD00007641
• Beilstein Number: 2085782
• PubChem SID: 162034636; 24851820
• PubChem CID: 81427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1947803
• LogD (pH = 7.4): 3.1952407
• Log P: 3.1952465
• Molar Refractivity: 51.0452 cm^3
• Polarizability: 19.072392 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76°C; 72-76°C; 74-76 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 98+%; 99%
• Linear Formula: Br2C6H2(CH3)NH2

DETAILS

Sigma Aldrich - 197068

Packaging
25 g in glass bottle