CAS 573-11-5 2,3,4-Trimethoxybenzoic acid (HCID 11308)

Names & identifiers

Preferred name: 2,3,4-Trimethoxybenzoic acid
IUPAC: 2,3,4-trimethoxybenzoic acid
English name: 2,3,4-Trimethoxybenzoic acid
Molecular formula: C10H12O5
Molecular weight: 212.2

Names & synonyms

2,3,4-TRIMETHOXYBENZOIC ACID573-11-5EINECS 209-350-0DTXSID00205912RefChem:441739DTXCID30128403209-350-0MFCD00002433Benzoic acid, 2,3,4-trimethoxy-Benzoic acid, trimethoxy-trimethoxybenzoic acidTrimetazidine Impurity 19

Show more names

AKOS 214-77RARECHEM AL BO 0027LABOTEST-BB LT004549152,3,4-TrimethoxybenzoicTrimetazidine Impurity L2,3,4-trimethoxybenzoateTrimetazidine Impurity 4

AP-065/41884107CK21632,3,4-Trimethoxybenzoic acid, >=98%AC-11256SY020854F2191-00772,3,4-Trimethoxy-benzoic acid50855-25-9

Database identifiers

CAS: 573-11-5
PubChem CID: 11308
DTXSID: DTXSID00205912
UNII: 9P6EKL32RJ
EC Number: 209-350-0
Nikkaji: J1.623C

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 65 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 218

Experimental & physicochemical properties

Kovats Retention Index1627

Physicochemical properties

Melting point: 99 · 99-102 °C (lit.)
Boiling point: 312.03 °C · 312.03°C (rough estimate)
Density: 1.3006 · 1.3006 (rough estimate)
refractive index: 1.514 · 1.5140 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
pka: 4.24 · 4.24±0.10(Predicted)
color: White to off-white
BRN: 2696073 · 2696073
InChI: 1S/C10H12O5/c1-13-7-5-4-6(10(11)12)8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
InChIKey: HZNQSWJZTWOTKM-UHFFFAOYSA-N
SMILES: COc1ccc(C(O)=O)c(OC)c1OC
CAS DataBase Reference: 573 · 573-11-5(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2,3,4-Trimethoxybenzoic acid(573-11-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2,3,4-Trimethoxybenzoic acid was used in the synthesis of tropoloisoquinoline alkaloid pareitropone. It was also used in the synthesis of isomeric tris(pyrogallol) derivatives and naphthoic acid.