(1R,2R)-2-phenylcyclopropane-1-carbonyl chloride

• ChemBase ID: 146512
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: c1ccc(cc1)[C@@H]1C[C@H]1C(=O)Cl
• Canonical SMILES: ClC(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C10H9ClO/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2/t8-,9+/m0/s1
• InChIKey: SODZBMGDYKEZJG-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-phenylcyclopropane-1-carbonyl chloride
• IUPAC Traditional name: (1R,2R)-2-phenylcyclopropane-1-carbonyl chloride
• Synonyms: trans-2-Phenyl-1-cyclopropanecarbonyl chloride; 反-2-苯基-1-环丙甲酰氯

Database IDs

• CAS Number: 939-87-7
• EC Number: 213-365-8
• MDL Number: MFCD00001278
• PubChem SID: 24848143; 162240707
• PubChem CID: 13656

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5106032
• LogD (pH = 7.4): 2.5106032
• Log P: 2.5106032
• Molar Refractivity: 48.545 cm^3
• Polarizability: 18.891638 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-110 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.163 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.556(lit.)

Safety Information

• RTECS: GZ0900000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: C6H5C3H4COCl

DETAILS

Sigma Aldrich - 134309

Packaging
1, 5 g in glass bottle