2,5-Dimethoxybenzoic acid (HCID 76027)

Names & identifiers

Preferred name: 2,5-Dimethoxybenzoic acid
IUPAC: 2,5-dimethoxybenzoic acid
English name: 2,5-Dimethoxybenzoic acid
Molecular formula: C9H10O4
Molecular weight: 182.17

Names & synonyms

2,5-Dimethoxybenzoic acid2785-98-0Benzoic acid, 2,5-dimethoxy-UYB89V8QU7EINECS 220-503-0NSC-44887DTXSID10182164NSC 44887RefChem:82912DTXCID20104655220-503-0InChI=1/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11

Show more names

2,5-dimethoxybenzoateRARECHEM AL BO 03252,5-Dimethoxybenzoic2,5-DIMETHHOXYBENZOICACID2,5-DimethoxybenzoicAcid>Benzoic acid, 2,5-dimethoxy-GENTISIC ACID DIMETHYL ETHER2,5-Dimethoxybenzoic acid 98%Pure 2 5-Dimethoxybenzoic Acid

NYJBTJMNTNCTCP-UHFFFAOYSA-N2,5-dimethoxy-benzoic acidMFCD00002436SCHEMBL503802AKOS000112215HY-W001936D1894NSC44887

Database identifiers

CAS: 2785-98-0
PubChem CID: 76027
DTXSID: DTXSID10182164
ChEMBL: CHEMBL3415517
UNII: UYB89V8QU7
EC Number: 220-503-0
Nikkaji: J181.465F

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 180

Experimental & physicochemical properties

Kovats Retention Index1431

Physicochemical properties

Melting point: 76 · 76-78 °C (lit.)
Boiling point: 275.56 °C · 275.56°C (rough estimate)
Density: 1.2481 · 1.2481 (rough estimate)
refractive index: 1.45 · 1.4500 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 3.97 · 3.97±0.10(Predicted)
color: White to Almost white
BRN: 2097993 · 2097993
InChI: InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: NYJBTJMNTNCTCP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(OC)=CC=C1OC
LogP: 1.281 · 1.281 (est)
CAS DataBase Reference: 2785 · 2785-98-0(CAS DataBase Reference)
FDA UNII: 89 V8QU7 · UYB89V8QU7
NIST Chemistry Reference: 2 · Benzoic acid, 2,5-dimethoxy-(2785-98-0)
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-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-22
Safety Statements: 37 · 37/39-26-36/37-36
WGK Germany: 3 · 3
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 · 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 (97.9%): 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.；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%)；STOT SE 3 (97.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29189900
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 37/39-26-36/37-36
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-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g