4-(Hydroxymethyl)benzoic acid - ≥99% , CAS No.3006-96-0

CAS: 3006-96-0 Cat. No.: H117675 Summenformel: C₈H₈O₃ Molekulargewicht: 152.15 Beilstein Registry Number: 2690023 EG-Nummer: 628-233-9

GRADE & PURITY ≥99%

Synonyms

Benzoic acid,4-(hydroxymethyl)- | EN300-17313 | UNII-9Z28L8STHD | AKOS001053879 | 4-(Hydroxymethyl)benzoic acid | 4-(hydroxymethyl)-benzoic acid | AM20050236 | DADSO | p-Hydroxymethylbenzoic Acid | 4-HYDROXYMETHYLBENZOIC ACID | HMBA Linker | BDBM50540780

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

Benzoic acid,4-(hydroxymethyl)- | EN300-17313 | UNII-9Z28L8STHD | AKOS001053879 | 4-(Hydroxymethyl)benzoic acid | 4-(hydroxymethyl)-benzoic acid | AM20050236 | DADSO | p-Hydroxymethylbenzoic Acid | 4-HYDROXYMETHYLBENZOIC ACID | HMBA Linker | BDBM50540780

Spezifikationen & Reinheit

≥99%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

504755051

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755051

Kanonisches Lächeln

C1=CC(=CC=C1CO)C(=O)O

IUPAC Name

4-(hydroxymethyl)benzoic acid

InChIKey

WWYFPDXEIFBNKE-UHFFFAOYSA-N

INCHI

1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)

Isomere SMILES

C1=CC(=CC=C1CO)C(=O)O

WGK Deutschland

3

Molekulargewicht

152.15

Beilstein

2690023

Reaxy-Rn

2690023

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2690023&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzyl alcohols Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzyl alcohol - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Zugehörige Ziele (nicht menschlich)

SIGMAR1 Sigma-1 receptor (3326 Activities)

Discover Target: SIGMAR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 182-185°C
• Molekulargewicht: 152.150 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3006-96-0, the molecular formula is C8H8O3, and the molecular weight is 152.15 g/mol. InChIKey WWYFPDXEIFBNKE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.