3-Methoxysalicylic acid (HCID 70140)

Names & identifiers

Preferred name: 3-Methoxysalicylic acid
IUPAC: 2-hydroxy-3-methoxybenzoic acid
English name: 3-Methoxysalicylic acid
Molecular formula: C8H8O4
Molecular weight: 168.15

Names & synonyms

3-Methoxysalicylic acid2-Hydroxy-3-methoxybenzoic acid877-22-5o-Vanillic acidm-Anisic acid, 2-hydroxy-3J31Y0E2IMNSC-134533NSC-408167CHEBI:68496DTXSID20236566RefChem:94666DTXCID50159057

Show more names

ortho-vanillic acid3-MethoxysaL2-VANILLIC ACIDRARECHEM AL BE 0033acideorthovanillique3-Methoxysalicylic a2-hydroxy-m-anisicaci3-methoxysalicylicaci

212-888-9Benzoic acid, 2-hydroxy-3-methoxy-Acide orthovanillique3-Hydroxy-m-anisic acidMFCD000024452-hydroxy-3-methoxy-benzoic acid2-Hydroxy-3-Methoxy Benzoic AcidWLN: QVR BQ CO1

Database identifiers

CAS: 877-22-5
PubChem CID: 70140
DTXSID: DTXSID20236566
ChEMBL: CHEMBL450441
ChEBI: CHEBI:68496
UNII: 3J31Y0E2IM
EC Number: 212-888-9
Nikkaji: J55.236D

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 168

Experimental & physicochemical properties

Physical DescriptionSolid

Physicochemical properties

Melting point: 147 · 147-150 °C(lit.)
Boiling point: 217.07 °C · 217.07°C (rough estimate)
Density: 1.1816 · 1.1816 (rough estimate)
refractive index: 1.4611 · 1.4611 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 2.85 · 2.85±0.10(Predicted)
form: Solid
color: Off-White to Beige
BRN: 2209642 · 2209642
InChI: 1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey: AUZQQIPZESHNMG-UHFFFAOYSA-N
SMILES: COc1cccc(C(O)=O)c1O
LogP: 1.94 · 1.940
CAS DataBase Reference: 877 · 877-22-5(CAS DataBase Reference)
FDA UNII: 3 J31Y0E2IM · 3J31Y0E2IM
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-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-37/39-36
WGK Germany: 3 · 3
RTECS: 4840000 · BZ4840000
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.

Warning

H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (93.6%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 47 reports by companies.；There are 5 notifications provided by 45 of 47 reports by companies with hazard statement code(s).；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

Regulatory InformationChemical: Benzoic acid, 2-hydroxy-3-methoxy-

Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)；Eye Irrit. 2 (95.7%)；STOT SE 3 (93.6%)

Regulatory information

Regulatory InformationChemical: Benzoic acid, 2-hydroxy-3-methoxy-

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: BZ4840000
hs_code: 29189900
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-37/39-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Useso-Vanillic Acid, is a derivative of Vanillic Acid (V097350), used as a flavoring agent. o-Vanillic Acid, is also a building block used for the synthesis of more complex pharmaceutical compounds such as Warfarin (W498500), and Phenprocoumon (P318820).

Uses2-Hydroxy-3-methoxybenzoic acid was used as internal standard during the simultaneous quantification of acetylsalicylic acid and its metabolite salicylic acid in human plasma by high-performance liquid chromatography. It was used in large-scale synthesis of 7-methoxy-3(2H)-benzofuranone.

Upstream & downstream products

Downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

Additional notes

DefinitionChEBI: 3-methoxysalicylic acid is benzoic acid substituted with a hydroxy group at position C-2 and a methoxy group at position C-3. It has a role as a metabolite.