3-[2,5-bis(bromomethyl)-4-methoxyphenoxy]propane-1-sulfonyl chloride

• ChemBase ID: 152905
• Molecular Formular: C12H15Br2ClO4S
• Molecular Mass: 450.5711
• Monoisotopic Mass: 447.87463164
• SMILES: COc1cc(c(cc1CBr)OCCCS(=O)(=O)Cl)CBr
• Canonical SMILES: BrCc1cc(OC)c(cc1OCCCS(=O)(=O)Cl)CBr
• InChI: InChI=1S/C12H15Br2ClO4S/c1-18-11-5-10(8-14)12(6-9(11)7-13)19-3-2-4-20(15,16)17/h5-6H,2-4,7-8H2,1H3
• InChIKey: ZIZASAIDVAPLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,5-bis(bromomethyl)-4-methoxyphenoxy]propane-1-sulfonyl chloride
• IUPAC Traditional name: 3-[2,5-bis(bromomethyl)-4-methoxyphenoxy]propane-1-sulfonyl chloride
• Synonyms: 5-Methoxy-2-[3-(chlorosulfonyl)propoxy]-1,4-xylene dibromide; 3-[2,5-Bis(bromomethyl)-4-methoxyphenoxy]-1-propanesulfonyl chloride; 5-甲氧基-2-[3-(氯磺酰)丙氧基]-1,4-二(溴甲基)苯; 3-[2,5-双(溴甲基)-4-甲氧基苯氧基]-1-丙磺酰氯

Database IDs

• CAS Number: 480439-40-5
• MDL Number: MFCD04039946
• PubChem SID: 24880806; 162247048
• PubChem CID: 3446491

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0490248
• LogD (pH = 7.4): 3.0490248
• Log P: 3.0490248
• Molar Refractivity: 87.8086 cm^3
• Polarizability: 34.655014 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: H3COC6H2(CH2Br)2O(CH2)3SO2Cl

DETAILS

Sigma Aldrich - 575488

Packaging
1 g in glass bottle