3-(3-Fluorophenyl)propionic acid - ≥97%(GC)(T) , CAS No.458-45-7

CAS: 458-45-7 Cat. No.: F138869 분자식: FC₆H₄CH₂CH₂CO₂H 분자량: 168.16 EC 번호: 626-825-1

GRADE & PURITY ≥97%(GC)(T)

Synonyms

FT-0632160 | 3-(3-Fluorophenyl)propionic acid | 3-(3-Fluoro-phenyl)-propionic acid | Z185153196 | EN300-24320 | AM20040514 | MFCD01310821 | 3-(3-Fluorophenyl) propionic acid | BENZENEPROPANOIC ACID, 3-FLUORO- | DTXSID20372094 | F0779 | 3-Fluorohydrocinnam

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

FT-0632160 | 3-(3-Fluorophenyl)propionic acid | 3-(3-Fluoro-phenyl)-propionic acid | Z185153196 | EN300-24320 | AM20040514 | MFCD01310821 | 3-(3-Fluorophenyl) propionic acid | BENZENEPROPANOIC ACID, 3-FLUORO- | DTXSID20372094 | F0779 | 3-Fluorohydrocinnam

사양 및 순도

≥97%(GC)(T)

보관 조건

Room temperature

배송

Normal

순수함

≥97%(GC)(T)

이름과 식별자

Pubchem Sid

508808736

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508808736

정식 스마일

C1=CC(=CC(=C1)F)CCC(=O)O

IUPAC Name

3-(3-fluorophenyl)propanoic acid

InChIKey

UBLMRADOKLXLCD-UHFFFAOYSA-N

INCHI

1S/C9H9FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)

이성체 SMILES

C1=CC(=CC(=C1)F)CCC(=O)O

WGK 독일

2

분자량

168.16

Reaxy-Rn

1947443

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1947443&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Fluorobenzenes Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organofluoride - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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
• 발화점(°F): 230 °F
• 발화점(°C): 110 °C
• 끓는점(°C): 119 °C/0.4 mmHg
• 녹는점(°C): 43 °C
• 분자량: 168.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 168.059 Da
• Monoisotopic Mass: 168.059 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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