1,12-dibromododecane

• ChemBase ID: 89787
• Molecular Formular: C12H24Br2
• Molecular Mass: 328.12696
• Monoisotopic Mass: 326.02447477
• SMILES: BrCCCCCCCCCCCCBr
• Canonical SMILES: BrCCCCCCCCCCCCBr
• InChI: InChI=1S/C12H24Br2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-12H2
• InChIKey: ZJJATABWMGVVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,12-dibromododecane
• IUPAC Traditional name: dodecane, 1,12-dibromo-
• Synonyms: 1,12-Dibromododecane; Dodecamethylene dibromide; 1,12-Dibromododecane 98%; 1,12-二溴十二烷; 十二亚甲基二溴

Database IDs

• CAS Number: 3344-70-5
• EC Number: 222-096-5
• MDL Number: MFCD00000226
• Beilstein Number: 1742763
• PubChem SID: 24850357; 24860952; 162076643
• PubChem CID: 18766

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.005367
• LogD (pH = 7.4): 6.005367
• Log P: 6.005367
• Molar Refractivity: 72.9406 cm^3
• Polarizability: 28.217182 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 38-42 °C; 38-42 °C(lit.); 38-42°C; 38-42°C
• Boiling Point: 214-216°C/15mm; 215 °C/15 mmHg(lit.); 215°C/15mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Irritant
• RTECS: JR2295000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum; technical grade
• Impurities: ≤10% 12-bromo-1-dodecanol
• Linear Formula: Br(CH2)12Br

DETAILS

Sigma Aldrich - 174866

Packaging
5, 25 g in poly bottle