香豆素

Description

Phenolic · CAS 91-64-5 · C9H6O2. UNII A4VZ22K1WT. Boiling Point: 568 °F at 760 mmHg (NTP, 1992); Boiling Point: 301.71 °C; Boiling Point: 297.00 to 301.00 °C. @ 760.00 mm Hg.

Identification

CAS Registry Number	91-64-5
PubChem CID	323
Molecular formula	C9H6O2
IUPAC name	chromen-2-one
UNII (FDA)	A4VZ22K1WT

Computed Descriptors

Molecular Weight	146.14
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	146.036779430
Monoisotopic Mass	146.036779430
Topological Polar Surface Area	26.3
Heavy Atom Count	11
Formal Charge	0

Physical & Chemical Properties

Boiling Point	568 °F at 760 mmHg (NTP, 1992)
Boiling Point	301.71 °C
Boiling Point	297.00 to 301.00 °C. @ 760.00 mm Hg
Boiling Point	297-299 °C
Melting Point	154 to 158 °F (NTP, 1992)
Melting Point	71 °C
Melting Point	68-70 °C
Flash Point	304 °F (NTP, 1992)
Flash Point	150 °C
Solubility	In water, 1,900 mg/l @ 20 °C

Physical description & handling notes

• Coumarin appears as colorless crystals, flakes or colorless to white powder with a pleasant fragrant vanilla odor and a bitter aromatic burning taste. (NTP, 1992)
• Other Solid; Dry Powder; CBI; Large Crystals; Liquid; Other Solid; Liquid
• Colorless solid with a vanilla odor; [Hawley] Colorless fine plates; [MSDSonline]
• Solid
• COLOURLESS FLAKES WITH CHARACTERISTIC ODOUR.
• Orthorhombic, rectangular plates

Regulatory Status

Regulatory & Food Contact	FDA Substance added to food: FLAVORING AGENT OR ADJUVANT COUMARIN--PROHIBITED CIR / INCI: Cosmetics ingredient -> Base; Flavor; Fragrance; Moisturizing/Humectant; Other (Specify)
GHS notification summary	1.5% (43 / 2825)

GHS Hazard Classification

GHS notification summary	1.5% (43 / 2825)
Reported hazard statements	H301 (12.1%), H302 (84.5%), H317 (92.9%), H373

Documented Uses

• Occurs naturally in the tonka beans, Cassia, and lavender oils; [Marks, p. 172] Used in soaps, tobacco, pharmaceuticals, and rubber products; Also used in the fragrance industry and in the electroplating industry to polish chrome-plated steel; Coumarin banned in US since 1954 as a flavor in food, it may contaminate vanilla imported from Mexico and Caribbean countries; [HSDB] The anticoagulant warfarin (Coumadin) is synthesized from 4-hydroxycoumarin and benzalacetone with pyridine as a catalyst; Many coumarins are
• Electroplating [Category: Plate]
• Formerly important as a flavor and perfume in foods and pharmaceuticals.
• As deodorizing and odor enhancing agent in soaps, tobacco and rubber products.
• For more Uses (Complete) data for COUMARIN (10 total), please visit the HSDB record page.
• Use (kg; approx.) in Germany (2009): >75

Synonyms

coumarin; 91-64-5; 2H-Chromen-2-one; 2H-1-Benzopyran-2-one; cumarin; 1,2-Benzopyrone; chromen-2-one; Tonka bean camphor; Rattex; Coumarinic anhydride; Coumarine; cis-o-Coumarinic acid lactone; Coumarinic lactone; o-Hydroxycinnamic acid lactone; Benzo-alpha-pyrone; 5,6-Benzo-2-pyrone

Frequently Asked Questions

What are the CAS number and molecular formula of Phenolic?

CAS 91-64-5; molecular formula C9H6O2; molecular weight — g/mol.

What other names is Phenolic known by?

coumarin, 91-64-5, 2H-Chromen-2-one, 2H-1-Benzopyran-2-one, cumarin, 1,2-Benzopyrone.

What is the regulatory status of Phenolic?

Documented regulatory listings: FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; COUMARIN--PROHIBITED; CIR / INCI: Cosmetics ingredient -> Base; Flavor; Fragrance; Moisturizing/Humectant; Other (Specify).

Is Phenolic classified as hazardous?

1.5% of GHS notifications report no hazard classification (43 of 2825).

What are the key physical properties of Phenolic?

Boiling Point: 568 °F at 760 mmHg (NTP, 1992); Boiling Point: 301.71 °C; Boiling Point: 297.00 to 301.00 °C. @ 760.00 mm Hg; Boiling Point: 297-299 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.