Benzoic acid-α-¹³C - ≥98 atom% 13C,≥98% , CAS No.3880-99-7

CAS: 3880-99-7 Cat. No.: B331471 분자식: C₆¹³CH₆O₂ 분자량: 123.11 EC 번호: 624-437-7

GRADE & PURITY ≥98 atom% 13C,≥98%

Synonyms

MFCD00002399 | F13987 | DTXSID80274646 | Benzoic acid-(carboxy-13C) | A-13C | Benzoic acid-13C | AKOS015889526 | Benzoic acid- alpha -13C | HY-N0216S2 | Benzoic acid-alpha-13C | Benzoic acid- | BENZOICACID-ALPHA-13C

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

동의어

MFCD00002399 | F13987 | DTXSID80274646 | Benzoic acid-(carboxy-13C) | A-13C | Benzoic acid-13C | AKOS015889526 | Benzoic acid- alpha -13C | HY-N0216S2 | Benzoic acid-alpha-13C | Benzoic acid- | BENZOICACID-ALPHA-13C

사양 및 순도

≥98 atom% 13C,≥98%

보관 조건

Protected from light,Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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순수함

≥98 atom% 13C,≥98%

이름과 식별자

• Pubchem Sid: 528775337
• 정식 스마일: O[13C](=O)c1ccccc1
• IUPAC Name: benzoic acid
• InChIKey: WPYMKLBDIGXBTP-CDYZYAPPSA-N
• INCHI: 1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i7+1
• 이성체 SMILES: C1=CC=C(C=C1)[13C](=O)O
• 대체 CAS: 65-85-0(unlabelled)
• 분자량: 123.11

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: Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Monocarboxylic acid or derivatives - 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

• 감도: Light sensitive；Moisture sensitive
• 끓는점(°C): 249° C (lit.)
• 녹는점(°C): 121-125° C (lit.)
• 분자량: 123.110 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 123.04 Da
• Monoisotopic Mass: 123.04 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 103.000
• Isotope Atom Count: 1
• 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