3-Methoxyphthalide - ≥98%(GC) , CAS No.4122-57-0

CAS: 4122-57-0 Cat. No.: M158190 분자식: C₉H₈O₃ 분자량: 164.16 EC 번호: 677-566-6

등급 & 순도 ≥98%(GC)

Synonyms

1(3H)-ISOBENZOFURANONE-3-METHOXYL|3-Methoxy-2-isobenzofuran-1(3H)-one|3-Methoxy-2-benzofuran-1(3H)-one|3-methoxy-1,3-dihydro-2-benzofuran-1-one|3-methoxy-3H-2-benzofuran-1-one|3-Methoxyisobenzo[b]furan-1(3H)-one|3-Methoxyisobenzofuran-1(3H)-one|3-Methoxyphthalide|3-methoxy-3H-isobenzofuran-1-one|3-Methoxy-1(3H)-isobenzofuranone

Storage

Store at 2-8°C

Shipped In

Wet ice

사양

동의어

1(3H)-ISOBENZOFURANONE-3-METHOXYL | 3-Methoxy-2-isobenzofuran-1(3H)-one | 3-Methoxy-2-benzofuran-1(3H)-one | 3-methoxy-1,3-dihydro-2-benzofuran-1-one | 3-methoxy-3H-2-benzofuran-1-one | 3-Methoxyisobenzo[b]furan-1(3H)-one | 3-Methoxyisobenzofuran-1(3H)-one | 3-Methoxyphthalide | 3-methoxy-3H-isobenzofuran-1-one | 3-Methoxy-1(3H)-isobenzof Show more

사양 및 순도

≥98%(GC)

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥98%(GC)

이름과 식별자

Pubchem Sid

528759108

정식 스마일

COC1C2=CC=CC=C2C(=O)O1

IUPAC Name

3-methoxy-3H-2-benzofuran-1-one

InChIKey

OIIJJGAFRGJQSQ-UHFFFAOYSA-N

INCHI

1S/C9H8O3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5,9H,1H3

이성체 SMILES

COC1C2=CC=CC=C2C(=O)O1

분자량

164.16

Reaxy-Rn

132101

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=132101&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Isobenzofuranone - Isocoumaran - Benzenoid - Lactone - Carboxylic acid ester - Acetal - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 용해성: Soluble in Methanol
• 감도: Heat Sensitive
• 끓는점(°C): 146°C/12mmHg(lit.)
• 녹는점(°C): 45 °C
• 분자량: 164.160 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 164.047 Da
• Monoisotopic Mass: 164.047 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1