Anisole-(methyl-d₃) - ≥98%(CP),≥98 atom% D , CAS No.4019-63-0

CAS: 4019-63-0 Cat. No.: A474147 분자식: C₆H₅OCD₃ 분자량: 111.16 EC 번호: 693-067-6

GRADE & PURITY ≥98%(CP),≥98 atom% D

Synonyms

Anisole-(methyl-d3), 99 atom % D | D99695 | Anisole-(methyl-d3) | Methoxy-d3-benzene | trideuteriomethoxybenzene | SCHEMBL2875951 | DTXSID60480546

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

Anisole-(methyl-d3), 99 atom % D | D99695 | Anisole-(methyl-d3) | Methoxy-d3-benzene | trideuteriomethoxybenzene | SCHEMBL2875951 | DTXSID60480546

사양 및 순도

≥98%(CP),≥98 atom% D

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%(CP),≥98 atom% D

이름과 식별자

Pubchem Sid

528775417

정식 스마일

COC1=CC=CC=C1

IUPAC Name

trideuteriomethoxybenzene

InChIKey

RDOXTESZEPMUJZ-FIBGUPNXSA-N

INCHI

1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3/i1D3

이성체 SMILES

[2H]C([2H])([2H])OC1=CC=CC=C1

대체 CAS

100-66-3（unlabelled）

UN 번호

1993

포장 그룹

III

분자량

111.16

Reaxy-Rn

506892

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506892&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

• 굴절률: n20/D 1.5164 (lit.)
• 발화점(°F): 125.6 °F - closed cup
• 발화점(°C): 52.00 °C - closed cup
• 끓는점(°C): 154℃ (lit.)
• 녹는점(°C): -37℃ (lit.)
• 분자량: 111.160 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 111.076 Da
• Monoisotopic Mass: 111.076 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 55.400
• Isotope Atom Count: 3
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1