Toluene, alpha-chloro-2,3,4-trimethoxy-

HCID 97491CAS 1133-49-9

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Basic information

Standard SMILES: COc1ccc(CCl)c(OC)c1OC
InChIKey: HEAQHTKDZPKODU-UHFFFAOYSA-N
Molecular formula: C10H13ClO3
Average molar mass: 216.66 g/mol
Monoisotopic mass: 216.05532196

Names & identifiers

Preferred name: Toluene, alpha-chloro-2,3,4-trimethoxy-
IUPAC: 1-(chloromethyl)-2,3,4-trimethoxybenzene
English name: 1-Chloromethyl-2,3,4-trimethoxybenzene
Molecular formula: C10H13ClO3
Molecular weight: 216.66

Names & synonyms

1133-49-9Toluene, alpha-chloro-2,3,4-trimethoxy-alpha-Chloro-2,3,4-trimethoxytolueneDTXSID40150351NSC 127395RefChem:385658DTXCID10728421-(chloromethyl)-2,3,4-trimethoxybenzene2,3,4-trimethoxybenzyl chlorideBenzene,1-(chloromethyl)-2,3,4-trimethoxy-MFCD097451331-Chloromethyl-2,3,4-trimethoxybenzene

Show more names

Benzene, 1-(chloroMethyl)-2,3,4-triMethoxy-

NSC127395Trimetazidine Impurity 5SCHEMBL3891419HEAQHTKDZPKODU-UHFFFAOYSA-NAKOS000262077NSC-127395AS-656631-(chloromethyl)-2,3,4-trimethoxy-benzene

Database identifiers

CAS: 1133-49-9
PubChem CID: 97491
DTXSID: DTXSID40150351
Nikkaji: J32.103F

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 27.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 165

Physicochemical properties

Melting point: 14 · 14-15 °C
Boiling point: 140 · 140-145 °C(Press: 1 Torr)
Density: 1.145 · 1.145±0.06 g/cm3(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses2,3,4-Trimethoxybenzyl chloride is an intermediate for the synthesis of N-Formyl Trimetazidine (F701400), an impurity of Trimetazidine (T795610).