1,2,4-Triacetoxybenzene

HCID 69169

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 613-03-6
Standard SMILES: CC(=O)Oc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: AESFGSJWSUZRGW-UHFFFAOYSA-N
Molecular formula: C12H12O6
Average molar mass: 252.22 g/mol
Monoisotopic mass: 252.0633881

Names & identifiers

Preferred name: 1,2,4-Triacetoxybenzene
IUPAC: (3,4-diacetyloxyphenyl) acetate
English name: 1,2,4-Triacetoxybenzene
Molecular formula: C12H12O6
Molecular weight: 252.22

Names & synonyms

1,2,4-Triacetoxybenzene613-03-61,2,4-BenzenetriacetatePyrogallol A1,2,4-Benzenetriol triacetate1,2,4-Tri-acetoxybenzeneNSC 2149EINECS 210-327-2UNII-903T7H7CP1BRN 2138876AI3-17879903T7H7CP1

Show more names

pyrogallolaTRIACETOXYBENZENE1,2,4-PHENENYL TRIACETATE1,2,4-Phenyltriol acetate1,2,4-Tris(acetoxy)benzene1,2,4-Triacetoxybenzene,97%1,2, 4-phenylgallol acetate1,2,4-Benzenetrioltriacetate

NSC-2149DTXSID608739144-06-00-07342 (Beilstein Handbook Reference)2-HYDROXYHYDROQUINONE TRIACETERefChem:71526DTXCID808110751,2,4-BENZENETRIACETATE [INCI]210-327-2

Database identifiers

CAS: 613-03-6
PubChem CID: 69169
DTXSID: DTXSID60873914
UNII: 903T7H7CP1
EC Number: 210-327-2
Nikkaji: J79.732D

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 78.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 18
Formal charge: 0
Complexity: 337

Physicochemical properties

Melting point: 98 · 98-100 °C(lit.)
Boiling point: 300 °C · 300°C (estimate)
Density: 1.3694 · 1.3694 (rough estimate)
refractive index: 1.508 · 1.5080 (estimate)
storage temp.: 2 · 2-8°C
form: powder to crystal
color: White to Light yellow
BRN: 2138876 · 2138876
Cosmetics Ingredients Functions: HAIR DYEING
InChI: InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3
InChIKey: AESFGSJWSUZRGW-UHFFFAOYSA-N
SMILES: C1(OC(=O)C)=CC=C(OC(=O)C)C=C1OC(=O)C
CAS DataBase Reference: 613 · 613-03-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1-4
FDA UNII: 903 T7H7CP1 · 903T7H7CP1
NIST Chemistry Reference: 1 · 1,2,4-Tri-acetoxybenzene(613-03-6)
EPA Substance Registry System: 1 · 1,2,4-Benzenetriol, triacetate (613-03-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
RTECS: 4800000 · DC4800000
TSCA: TSCA listed
HS Code: 2915.39 · 2915.39.3500
Storage Class: 11 · 11 - Combustible Solids