4-propylbenzoyl chloride

• ChemBase ID: 79461
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: O=C(c1ccc(cc1)CCC)Cl
• Canonical SMILES: CCCc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C10H11ClO/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3
• InChIKey: NZYPCJXREKMMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylbenzoyl chloride
• IUPAC Traditional name: 4-propylbenzoyl chloride
• Synonyms: 4-Propylbenzene-1-carbonyl chloride; 4-n-Propylbenzoyl chloride; 4-Propylbenzoyl chloride; 4-正丙基苯甲酰氯; 4-丙基苯甲酰氯

Database IDs

• CAS Number: 52710-27-7
• MDL Number: MFCD00000698
• Beilstein Number: 2206452
• PubChem SID: 162044224; 24854994
• PubChem CID: 104293

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5667171
• LogD (pH = 7.4): 3.5667171
• Log P: 3.5667171
• Molar Refractivity: 51.4159 cm^3
• Polarizability: 19.514402 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-126°C/10mm; 125°C/9mm; 135-136 °C/20 mmHg(lit.)
• Flash Point: >110°C(230°F); >121°C; 113 °C; 235.4 °F
• Density: 1.09; 1.095; 1.097 g/mL at 25 °C(lit.)
• Refractive Index: 1.5400; n20/D 1.5394(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37
• Safety Statements: 20-23-26-36/37/39-45; 26-27-28-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-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: 95%; 98%
• Linear Formula: CH3CH2CH2C6H4COCl