3D Mol Similar

7-Hydroxycoumarin

Iupac Name：7-hydroxychromen-2-one

CAS No.: 93-35-6

Molecular Weight：162.14214

Modify Date.: 2022-11-07 02:47

Introduction: A metabolite of Coumarin. The aglucon of skimmin. Present in many plants View more+

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1. Names and Identifiers

1.1 Name: 7-Hydroxycoumarin
1.2 Synonyms: 2H-1-Benzopyran-2-one, 7-hydroxy- 7-Hydroxy-2-chromenone 7-Hydroxy-2H-1-benzopyran-2-one 7-Hydroxy-2H-chromen-2-one 7-Hydroxylcoumarin 7-Oxycoumarin Coumarin, 7-hydroxy- Hydrangin Hydrangine NSC 19790 Skimmetin Skimmetine Umbelliferon Umbelliferone

1.3 CAS No.: 93-35-6

1.4 CID: 5281426

1.5 EINECS(EC#): 202-240-3

1.6 Molecular Formula: C9H6O3 (isomer)

1.7 Inchi: InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H

1.8 InChkey: ORHBXUUXSCNDEV-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC2=C1C=CC(=O)O2)O

1.10 Isomers Smiles: C1=CC(=CC2=C1C=CC(=O)O2)O

2. Properties

2.1 Density: 1.403

2.1 Melting point: 228-234℃

2.1 Boiling point: 382

2.1 Refractive index: 1.64

2.1 Flash Point: 181

2.1 Precise Quality: 162.03200

2.1 PSA: 50.44000

2.1 logP: 1.49860

2.1 Solubility: dioxane: soluble

2.2 Λmax: 320nm

2.3 Appearance: off-white crystalline powder

2.4 Storage: Ambient temperatures.

2.5 Chemical Properties: Light Brownish Powder

2.6 Color/Form: Yellow powder

2.7 pKa: 7.11(at 25℃)

2.8 Water Solubility: 1 g/100 mL (100 oC)

2.9 StorageTemp: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 Definition: ChEBI: A hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7.

3.2 Purification Methods: It crystallises from water (m 232-232.2o) or EtOH (m 232o). It sublimes at 160o/0.001mm. Fluorescence: Em max 452nm/Exc 325nm in 50% EtOH. [Beilstein 18 H 27, 18 I 306, 18 II 16, 18 III/IV 294, 18/1 V 386.] 7-Hydroxycoumarin Preparation Products And Raw materials Raw materials

3.3 Usage: A metabolite of Coumarin. The aglucon of skimmin. Present in many plants

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 WGK Germany: 3

4.1 RTECS: GN6820000

4.1 Toxicity: LD50 intravenous in mouse: 450mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

93-35-6Total: 10 Synthesis Route

91-64-5 358 Suppliers

93-35-6 178 Suppliers

939-19-5 25 Suppliers

Literatures:
Drug Metabolism and Disposition, , vol. 38, # 5 p. 732 - 739
Yield: null

91-64-5 358 Suppliers

93-35-6 178 Suppliers

2442-31-1 1 Suppliers

7451-95-8 1 Suppliers

Literatures:
Von Weymarn; Murphy Chemical Research in Toxicology, 2001 , vol. 14, # 10 p. 1386 - 1392
Yield: null

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93-35-6 178 Suppliers

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Literatures:
Xenobiotica, , vol. 33, # 1 p. 73 - 81
Yield: null

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8. Other Information

8.0 Merck: 14,9847

8.1 BRN: 127683

8.2 Chemical Properties: Light Brownish Powder

8.3 Uses: A metabolite of Coumarin. The aglucon of skimmin. Present in many plants

8.4 Uses: antifungal, phytoalexin

8.5 Uses: In sunscreen lotions and creams; as intracellular and pH sensitive fluorescent indicator and blood-brain barrier probe.

8.6 Definition: ChEBI: A hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7.

8.7 Purification Methods: It crystallises from water (m 232-232.2o) or EtOH (m 232o). It sublimes at 160o/0.001mm. Fluorescence: Em max 452nm/Exc 325nm in 50% EtOH. [Beilstein 18 H 27, 18 I 306, 18 II 16, 18 III/IV 294, 18/1 V 386.]

8.8 Usage: 7-Hydroxycoumarin is used as an intracellular pH sensitive fluorescent indicator & bloodbrain barrier probe. It is used as a sunscreen agent, and an optical brightener for textiles. It has also been used as a gain medium for dye lasers.

9. Computational chemical data

Molecular Weight: 162.14214g/mol
Molecular Formula: C₉H₆O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 162.031694049
Monoisotopic Mass: 162.031694049
Complexity: 222
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 46.5
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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