2-프로폭시벤조산 - ≥98% , CAS No.2100-31-4

CAS: 2100-31-4 Cat. No.: P132960 분자식: C₁₀H₁₂O₃ 분자량: 180.2 Beilstein Registry Number: 10(3)98 EC 번호: 606-685-8 PubChem CID: 539215

GRADE & PURITY ≥98%

Synonyms

2-엔-프로폭시벤조산 | 2-프로폭시벤조산 | 프로필록시벤조산

Storage

2-8°C에서 보관

Shipped In

젖은 얼음

Specifications

동의어

2-엔-프로폭시벤조산 | 2-프로폭시벤조산 | 프로필록시벤조산

사양 및 순도

≥98%

보관 조건

2-8°C에서 보관

배송

젖은 얼음

순수함

≥98%

이름과 식별자

Pubchem Sid

504759173

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759173

정식 스마일

CCCOC1=CC=CC=C1C(=O)O

IUPAC Name

2-propoxybenzoic acid

InChIKey

OXOWWPXTTOCKKU-UHFFFAOYSA-N

INCHI

1S/C10H12O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

이성체 SMILES

CCCOC1=CC=CC=C1C(=O)O

PubChem CID

539215

분자량

180.2

Beilstein

10(3)98

Reaxy-Rn

3089998

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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
• 끓는점(°C): 207°C/40mmHg
• 녹는점(°C): 36-40°C
• 분자량: 180.200 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 168.000
• Isotope Atom Count: 0
• 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