3-propylidene-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 149186
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: CC/C=C\1/c2ccccc2C(=O)O1
• Canonical SMILES: CC/C=C/1\OC(=O)c2c1cccc2
• InChI: InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3
• InChIKey: NGSZDVVHIGAMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propylidene-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-propylidene-2-benzofuran-1-one
• Synonyms: 3-Propylidenephthalide; 3-n-Propylidenephthalide, (E)+(Z); 3-丙亚基-1-异苯并呋喃酮; 3-正-丙基茚苯酞, (E)+(Z)

Database IDs

• CAS Number: 17369-59-4
• EC Number: 241-402-8
• MDL Number: MFCD00051813
• Beilstein Number: 4486
• PubChem SID: 162243354; 24901416
• PubChem CID: 5373603
• FEMA ID: 2952
• Council of Europe Number: 494
• Flavis Number: 10.005

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5793595
• LogD (pH = 7.4): 2.5793595
• Log P: 2.5793595
• Molar Refractivity: 51.6751 cm^3
• Polarizability: 19.364616 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 5 °C(lit.)
• Boiling Point: 101-103°C/0.01m; 170 °C/12 mmHg(lit.)
• Flash Point: 113 °C; 144°C(291°F); 235.4 °F
• Density: 1.122 g/mL at 25 °C(lit.); 1.129
• Refractive Index: 1.5870; n20/D 1.586(lit.)
• Organoleptic: floral; woody; sweet; herbaceous; spicy

Safety Information

• RTECS: NP7235000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319; H302-H315-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%; 96%
• Grade: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C11H10O2

DETAILS

Sigma Aldrich - W295205

Packaging
1 kg in glass bottle
5 kg in steel drum
1 sample in glass bottle
100 g in glass bottle
25 kg in poly drum