Cas no 85684-61-3 (3-(Difluoromethoxy)benzaldehyde)

3-(Difluoromethoxy)benzaldehyde is a fluorinated aromatic aldehyde characterized by the presence of a difluoromethoxy group at the meta position relative to the formyl substituent. This compound is of interest in organic synthesis and pharmaceutical research due to its unique electronic and steric properties imparted by the difluoromethoxy moiety. The difluoromethoxy group enhances metabolic stability and lipophilicity, making it valuable in the design of bioactive molecules. Its high purity and well-defined structure ensure reliable performance in coupling reactions, such as condensations or nucleophilic additions. The compound is typically supplied as a clear to pale yellow liquid or solid, with strict quality control to meet research and industrial standards.
3-(Difluoromethoxy)benzaldehyde structure
85684-61-3 structure
Product Name:3-(Difluoromethoxy)benzaldehyde
CAS No:85684-61-3
MF:C8H6F2O2
MW:172.128849506378
MDL:MFCD00236222
CID:60906
PubChem ID:2736985
Update Time:2025-11-02

3-(Difluoromethoxy)benzaldehyde Chemical and Physical Properties

Names and Identifiers

    • 3-(Difluoromethoxy)benzaldehyde
    • 3-difluoromethoxy-benzaldehyde
    • m-(Difluoromethoxy)benzaldehyde
    • Benzaldehyde, 3-(difluoromethoxy)-
    • PubChem2907
    • 3-difluoromethoxybenzaldehyde
    • ASISCHEM D51297
    • HFIUSWPRDIPIPN-UHFFFAOYSA-N
    • Benzaldehyde,3-(difluoromethoxy)-
    • SBB064711
    • BBL011793
    • STK802552
    • AS03095
    • LS10388
    • SY062608
    • 3-(Difluoromethoxy)benzaldehyde (ACI)
    • EN300-60104
    • 85684-61-3
    • Z337709388
    • MFCD00236222
    • DB-008245
    • SB85440
    • DTXSID80371745
    • AKOS000103757
    • SCHEMBL856123
    • CK2107
    • PS-8669
    • CS-0044442
    • MDL： MFCD00236222
    • Inchi： 1S/C8H6F2O2/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-5,8H
    • InChI Key： HFIUSWPRDIPIPN-UHFFFAOYSA-N
    • SMILES： O=CC1C=C(OC(F)F)C=CC=1

Computed Properties

  • Exact Mass: 172.03400
  • Monoisotopic Mass: 172.034
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 3
  • Complexity: 150
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 2.8
  • Topological Polar Surface Area: 26.3

Experimental Properties

  • Color/Form: Grayish yellow liquid
  • Density: 1.300
  • Boiling Point: 226℃/760mmHg
  • Flash Point: 107?°C
  • Refractive Index: n20/D 1.496(lit.)
  • PSA: 26.30000
  • LogP: 2.10050
  • Sensitiveness: Air Sensitive
  • Solubility: Not determined

3-(Difluoromethoxy)benzaldehyde Security Information

3-(Difluoromethoxy)benzaldehyde Customs Data

  • HS CODE：2913000090
  • Customs Data：

    China Customs Code:

    2913000090

    Overview:

    2913000090 Item2912Other derivatives of the listed products [refer to halogenation,sulfonation,Nitrosative or nitrosative derivatives]. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:5.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    HS: 2913000090 halogenated, sulphonated, nitrated or nitrosated derivatives of products of heading 2912 Educational tariff:17.0% Tax rebate rate:9.0% Regulatory conditions:none Most favored nation tariff:5.5% General tariff:30.0%

3-(Difluoromethoxy)benzaldehyde Pricemore >>

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3-(Difluoromethoxy)benzaldehyde Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Hydrochloric acid ,  Stannous chloride ,  Phosphorus pentachloride
Reference
Difluoromethoxy derivatives of benzoic acid and benzaldehyde
Fialkov, Yu. A.; et al, Ukrainskii Khimicheskii Zhurnal (Russian Edition), 1983, 49(2), 187-9

Production Method 2

Reaction Conditions
1.1 Reagents: Lithium hydroxide Solvents: Fluorobenzene ;  30 min, rt
1.2 overnight, rt
Reference
Difluoromethylation of Phenols and Thiophenols with S-(Difluoromethyl)sulfonium Salt: Reaction, Scope and Mechanistic Study
Liu, Guo-Kai ; et al, Journal of Organic Chemistry, 2019, 84(24), 15948-15957

Production Method 3

Reaction Conditions
1.1 Reagents: Sodium borohydride Solvents: Isopropanol
1.2 Reagents: Potassium hydroxide
2.1 Reagents: Pyridinium chlorochromate Solvents: Dichloromethane
Reference
Preparation of triazolo[1,5-c]pyrimidines as potential antiasthma agents
Medwid, Jeffrey B.; et al, Journal of Medicinal Chemistry, 1990, 33(4), 1230-41

Production Method 4

Reaction Conditions
1.1 Reagents: Pyridinium chlorochromate Solvents: Dichloromethane
Reference
Preparation of triazolo[1,5-c]pyrimidines as potential antiasthma agents
Medwid, Jeffrey B.; et al, Journal of Medicinal Chemistry, 1990, 33(4), 1230-41

Production Method 5

Reaction Conditions
1.1 Reagents: Sodium hydroxide Solvents: Isopropanol ,  Water
Reference
5-Substituted-[1,2,4]triazolo[1,5-c]pyrimidin-2-amines
, Federal Republic of Germany, , ,

Production Method 6

Reaction Conditions
1.1 -
2.1 Reagents: Hydrochloric acid ,  Stannous chloride ,  Phosphorus pentachloride
Reference
Difluoromethoxy derivatives of benzoic acid and benzaldehyde
Fialkov, Yu. A.; et al, Ukrainskii Khimicheskii Zhurnal (Russian Edition), 1983, 49(2), 187-9

Production Method 7

Reaction Conditions
1.1 Reagents: Phosphorus pentachloride
2.1 -
3.1 Reagents: Hydrochloric acid ,  Stannous chloride ,  Phosphorus pentachloride
Reference
Difluoromethoxy derivatives of benzoic acid and benzaldehyde
Fialkov, Yu. A.; et al, Ukrainskii Khimicheskii Zhurnal (Russian Edition), 1983, 49(2), 187-9

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