3-Chlorobenzoic acid - ≥99% , CAS No.535-80-8

CAS: 535-80-8 Cat. No.: C104330 Summenformel: C₇H₅ClO₂ Molekulargewicht: 156.57 Beilstein Registry Number: 907218 EG-Nummer: 208-618-4

QUALITÄT & REINHEIT ≥99%

Synonyms

3-cholro-benzoate | Benzoic acid, m-chloro- | CHEBI:49410 | Acido m-clorobenzoico [Italian] | AM20050162 | EINECS 208-618-4 | M-CHLOROBENZOIC ACID [MI] | NSC8443 | NSC-8443 | m-chloro benzoic acid | NCGC00257879-01 | STR04527 | meta-chlorobenzoic acid | 3

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

3-cholro-benzoate | Benzoic acid, m-chloro- | CHEBI:49410 | Acido m-clorobenzoico [Italian] | AM20050162 | EINECS 208-618-4 | M-CHLOROBENZOIC ACID [MI] | NSC8443 | NSC-8443 | m-chloro benzoic acid | NCGC00257879-01 | STR04527 | meta-chlorobenzoic acid | 3

Spezifikationen & Reinheit

≥99%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

488179523

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488179523

Kanonisches Lächeln

C1=CC(=CC(=C1)Cl)C(=O)O

IUPAC Name

3-chlorobenzoic acid

InChIKey

LULAYUGMBFYYEX-UHFFFAOYSA-N

INCHI

1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

Isomere SMILES

C1=CC(=CC(=C1)Cl)C(=O)O

WGK Deutschland

3

RTECS

DG4975990

Molekulargewicht

156.57

Beilstein

907218

Reaxy-Rn

907218

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=907218&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Halobenzoic acids and derivatives
          • Ebene6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids Benzoic acids Benzoyl derivatives Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• External Descriptors: monochlorobenzoic acid

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

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TPMT Tchem Thiopurine S-methyltransferase (45 Activities)

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Rattus norvegicus (775804 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility in water: soluble in hot water Solubility in other solvents: freely soluble in alcohol and ethe
• Empfindlichkeit: Moisture sensitive.
• Siedepunkt (°C): 274-276℃
• Schmelzpunkt (°C): 155-158°C
• Molekulargewicht: 156.560 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 155.998 Da
• Monoisotopic Mass: 155.998 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 136.000
• 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