(2,2-dichlorocyclopropyl)benzene

• ChemBase ID: 122880
• Molecular Formular: C9H8Cl2
• Molecular Mass: 187.06582
• Monoisotopic Mass: 186.00030562
• SMILES: C1(C(C1)c1ccccc1)(Cl)Cl
• Canonical SMILES: ClC1(Cl)CC1c1ccccc1
• InChI: InChI=1S/C9H8Cl2/c10-9(11)6-8(9)7-4-2-1-3-5-7/h1-5,8H,6H2
• InChIKey: WLWFQGXZIDYWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dichlorocyclopropyl)benzene
• IUPAC Traditional name: (2,2-dichlorocyclopropyl)benzene
• Synonyms: (2,2-Dichlorocyclopropyl)benzene; (2,2-Dichlorocyclopropyl)benzene; 1,1-Dichloro-2-phenylcyclopropane; (2,2-dichlorocyclopropyl)benzene; (2,2-二氯环丙基)苯; 1,1-二氯-2-苯基环丙烷

Database IDs

• CAS Number: 2415-80-7
• EC Number: 219-326-1
• MDL Number: MFCD00001272
• Beilstein Number: 1860351
• PubChem SID: 24850745; 162217233
• PubChem CID: 95349

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.300544
• LogD (pH = 7.4): 3.300544
• Log P: 3.300544
• Molar Refractivity: 48.7472 cm^3
• Polarizability: 18.702345 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103 °C/10 mmHg(lit.); 105-106°C/12mm
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F
• Density: 1.208; 1.208 g/mL at 25 °C(lit.)
• Refractive Index: 1.5510; n20/D 1.551(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5C3H3Cl2

DETAILS

Sigma Aldrich - 178446

Packaging
5 g in glass bottle

REFERENCES

• Convenient precursor of the useful reactive molecule atropaldehyde (unstable) via its diethyl acetal: Org. Synth. Coll., 7, 12 (1990):