1,4-bis(chloromethyl)-2,3,5,6-tetramethylbenzene

• ChemBase ID: 80219
• Molecular Formular: C12H16Cl2
• Molecular Mass: 231.16144
• Monoisotopic Mass: 230.06290587
• SMILES: ClCc1c(c(c(c(c1C)C)CCl)C)C
• Canonical SMILES: ClCc1c(C)c(C)c(c(c1C)C)CCl
• InChI: InChI=1S/C12H16Cl2/c1-7-8(2)12(6-14)10(4)9(3)11(7)5-13/h5-6H2,1-4H3
• InChIKey: PGFAKOSRZYDFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(chloromethyl)-2,3,5,6-tetramethylbenzene
• IUPAC Traditional name: 1,4-bis(chloromethyl)-2,3,5,6-tetramethylbenzene
• Synonyms: 1,4-di(chloromethyl)-2,3,5,6-tetramethylbenzene; 1,4-Bis(chloromethyl)-2,3,5,6-tetramethylbenzene; 3,6-Bis(chloromethyl)durene; 1,4-双(氯甲基)-2,3,5,6-四甲苯; 3,6-双(氯甲基)杜烯

Database IDs

• CAS Number: 3022-16-0
• EC Number: 221-173-0
• MDL Number: MFCD00018883
• PubChem SID: 162067339
• PubChem CID: 76402

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2014155
• LogD (pH = 7.4): 5.2014155
• Log P: 5.2014155
• Molar Refractivity: 65.9566 cm^3
• Polarizability: 24.69265 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• 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 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H16Cl2