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6304-89-8

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6304-89-8 Structure

6304-89-8 Structure
IdentificationMore
[Name]

3-ACETOXYBENZOIC ACID
[CAS]

6304-89-8
[Synonyms]

3-ACETOXYBENZOIC ACID
3-(ACETYLOXY)BENZOIC ACID
RARECHEM AL BE 0249
m-acetoxybenzoicacid
[Molecular Formula]

C9H8O4
[MDL Number]

MFCD00016699
[Molecular Weight]

180.16
[MOL File]

6304-89-8.mol
Chemical PropertiesBack Directory
[Melting point ]

131-134 °C(lit.)
[Boiling point ]

338.1±25.0 °C(Predicted)
[density ]

1.290±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

Powder
[pka]

pK1: 4.00 (25°C)
[color ]

White
[InChI]

1S/C9H8O4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3,(H,11,12)
[InChIKey]

NGMYCWFGNSXLMP-UHFFFAOYSA-N
[SMILES]

CC(=O)Oc1cccc(c1)C(O)=O
[CAS DataBase Reference]

6304-89-8(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
[WGK Germany ]

3
[HS Code ]

29182900
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Sulfuric acid-->Acetic anhydride-->Acetone-->Benzene-->Hexane-->3-Hydroxybenzoic acid
[Preparation Products]

Ethyl 2,2-diMethyl-4-oxochroMane-7-carboxylate
Hazard InformationBack Directory
[Uses]

3-Acetoxybenzoic acid (3-aBH) may be used as a ligand to prepare:
  • bis-(3-acetoxybenzoato)triphenylantimony(V)
  • bis-(3-acetoxybenzoato)triphenylbismuth(V)
  • [Ln(3-ab)3(N2H4)2]·xH2O (Ln = La,Ce, Pr, Nd, Sm and Gd; N2H4= hydrazine)
It may be used as staring material to synthesize 3-acetoxybenzoyl chloride.
[Synthesis Reference(s)]

Tetrahedron Letters, 33, p. 7961, 1992 DOI: 10.1016/S0040-4039(00)74789-7
[General Description]

3-Acetoxybenzoic acid (3-ABA), a meta-substituted benzoic acid, is an isomer of aspirin. It can be synthesized by reacting 3-hydroxybenzoic acid with acetic anhydride. The esterification of 3-ABA with 1,1′-carbonyldiimidazole (CDI) in the presence of reactive halides has been reported.
Spectrum DetailBack Directory
[Spectrum Detail]

3-ACETOXYBENZOIC ACID(6304-89-8)1HNMR
3-ACETOXYBENZOIC ACID(6304-89-8)IR
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

6304-89-8(sigmaaldrich)
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