2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-chlorobenzoic acid - ≥95% , CAS No.332121-92-3

CAS: 332121-92-3 Cat. No.: H192784 Molecular Weight: 393.82 EC Number: 857-446-1

GRADE & PURITY ≥95%

Synonyms

2-(FMOC-AMINO)-4-CHLOROBENZOIC ACID | 4-CHLORO-2-({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)BENZOIC ACID | AKOS009462242 | EN300-1722205 | 2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-4-chlorobenzoic acid | 2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-c

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(FMOC-AMINO)-4-CHLOROBENZOIC ACID | 4-CHLORO-2-({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)BENZOIC ACID | AKOS009462242 | EN300-1722205 | 2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-4-chlorobenzoic acid | 2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-c

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504764670
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764670
• Canonical Smiles: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC4=C(C=CC(=C4)Cl)C(=O)O
• IUPAC Name: 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
• InChIKey: BIPQSYSWHUYDEA-UHFFFAOYSA-N
• INCHI: 1S/C22H16ClNO4/c23-13-9-10-18(21(25)26)20(11-13)24-22(27)28-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19H,12H2,(H,24,27)(H,25,26)
• Isomeric SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC4=C(C=CC(=C4)Cl)C(=O)O
• Molecular Weight: 393.82
• Reaxy-Rn: 62344130
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=62344130&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Phenylcarbamic acid esters Halobenzoic acids 4-halobenzoic acids Benzoic acids Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous amides Carbamate esters Carboxylic acids Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Fluorene - Phenylcarbamic acid ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Carbamic acid ester - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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

Chemical and Physical Properties

• Molecular Weight: 393.800 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 393.077 Da
• Monoisotopic Mass: 393.077 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 563.000
• 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