o-Cresol - ≥99.7%(GC), colorless , CAS No.95-48-7

CAS: 95-48-7 Cat. No.: C108235 Formula: C₇H₈O Molecular Weight: 108.14 EC Number: 202-423-8

GRADE & PURITY ≥99.7%(GC), colorless

Synonyms

CAS-95-48-7 | HSDB 1813 | o-Cresol, for synthesis, 99.3% | Orthocresol | ortho-cresol | Carvacrol derivative, 9 | J-523819 | UNII-YW84DH5I7U | o-Kresol | SCHEMBL16002 | AI3-00137 | O-Cresol,(S) | Tox21_202305 | o-Hydroxytoluene | EINECS 202-423-8 | o-Cres

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

CAS-95-48-7 | HSDB 1813 | o-Cresol, for synthesis, 99.3% | Orthocresol | ortho-cresol | Carvacrol derivative, 9 | J-523819 | UNII-YW84DH5I7U | o-Kresol | SCHEMBL16002 | AI3-00137 | O-Cresol,(S) | Tox21_202305 | o-Hydroxytoluene | EINECS 202-423-8 | o-Cres

Specifications & Purity

≥99.7%(GC), colorless

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Purity

≥99.7%(GC)

Names and Identifiers

Pubchem Sid

504750378

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750378

Canonical Smiles

CC1=CC=CC=C1O

IUPAC Name

2-methylphenol

InChIKey

QWVGKYWNOKOFNN-UHFFFAOYSA-N

INCHI

1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

Isomeric SMILES

CC1=CC=CC=C1O

UN Number

2076

Packing Group

II

Molecular Weight

108.14

Reaxy-Rn

506917

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506917&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Ortho cresols
• Alternative Parents: Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
• External Descriptors: a methylphenol

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

Associated Targets(Human)

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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U-251 (51189 Activities)

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U-87 MG (3946 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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Skin (286 Activities)

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Associated Targets(non-human)

Aspergillus niger (16508 Activities)

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Bacillus subtilis (32866 Activities)

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L1210 (27553 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Freezing Point(°C): 30 °C
• Flash Point(°C): 81-83°C
• Boil Point(°C): 191-192°C
• Melt Point(°C): 30°C
• Molecular Weight: 108.140 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 108.058 Da
• Monoisotopic Mass: 108.058 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 70.800
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥99.7% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

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

The CAS Number is 95-48-7, the molecular formula is C7H8O, and the molecular weight is 108.14 g/mol. InChIKey QWVGKYWNOKOFNN-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.