3-Bromo-2-methoxybenzoic acid - ≥97% , CAS No.101084-39-3

CAS: 101084-39-3 Cat. No.: B123892 분자식: C₈H₇BrO₃ 분자량: 231.04 EC 번호: 626-951-7

GRADE & PURITY ≥97%

Synonyms

CL8070 | EN300-111035 | DTXSID20291594 | 3-Bromo-2-methoxybenzoic acid, 97% | PIBPHOFXQUUPTM-UHFFFAOYSA-N | Z815296092 | FS-2234 | FT-0642445 | MFCD00045840 | NSC76704 | NSC-76704 | 3-BROMOANISIC ACID | SCHEMBL184917 | B5262 | 3-bromo-2-methoxybenzoic aci

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

CL8070 | EN300-111035 | DTXSID20291594 | 3-Bromo-2-methoxybenzoic acid, 97% | PIBPHOFXQUUPTM-UHFFFAOYSA-N | Z815296092 | FS-2234 | FT-0642445 | MFCD00045840 | NSC76704 | NSC-76704 | 3-BROMOANISIC ACID | SCHEMBL184917 | B5262 | 3-bromo-2-methoxybenzoic aci

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

• Pubchem Sid: 488189050
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189050
• 정식 스마일: COC1=C(C=CC=C1Br)C(=O)O
• IUPAC Name: 3-bromo-2-methoxybenzoic acid
• InChIKey: PIBPHOFXQUUPTM-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)
• 이성체 SMILES: COC1=C(C=CC=C1Br)C(=O)O
• WGK 독일: 3
• 분자량: 231.04
• Reaxy-Rn: 3249420
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3249420&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 O-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: Halobenzoic acids 3-halobenzoic acids Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Methoxybenzene - Anisole - Benzoyl - Phenol ether - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy 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

• 용해성: Soluble in Methanol
• 녹는점(°C): 119-123°C
• 분자량: 231.040 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 229.958 Da
• Monoisotopic Mass: 229.958 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 101084-39-3, the molecular formula is C8H7BrO3, and the molecular weight is 231.04 g/mol. InChIKey PIBPHOFXQUUPTM-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.