1,3-dichloro-2,2-bis(chloromethyl)propane

• ChemBase ID: 135417
• Molecular Formular: C5H8Cl4
• Molecular Mass: 209.92902
• Monoisotopic Mass: 207.93801098
• SMILES: C(C(CCl)(CCl)CCl)Cl
• Canonical SMILES: ClCC(CCl)(CCl)CCl
• InChI: InChI=1S/C5H8Cl4/c6-1-5(2-7,3-8)4-9/h1-4H2
• InChIKey: KPZGRMZPZLOPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2,2-bis(chloromethyl)propane
• IUPAC Traditional name: tetrachloride
• Synonyms: Pentaerythrityl tetrachloride; Tetrakis(chloromethyl)methane; 1,3-Dichloro-2,2-bis(chloromethyl)propane; 四氯季戊醇; 四氯季戊烷

Database IDs

• CAS Number: 3228-99-7
• EC Number: 221-763-8
• MDL Number: MFCD00000942
• Beilstein Number: 1698943
• PubChem SID: 162229691
• PubChem CID: 76700

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.679781
• LogD (pH = 7.4): 2.679781
• Log P: 2.679781
• Molar Refractivity: 43.9317 cm^3
• Polarizability: 17.451176 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96 °C(lit.); 94-96°C
• Boiling Point: 110 °C/12 mmHg(lit.); 110°C/12mm

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C(CH2Cl)4