CAS 21553-46-8 3,5-Dimethyl-p-anisic acid (HCID 88944)

Overview

3,5-Dimethyl-4-methoxybenzoic acid is a methoxybenzoic acid.

Names & identifiers

Preferred name: 3,5-Dimethyl-p-anisic acid
IUPAC: 4-methoxy-3,5-dimethylbenzoic acid
English name: 3,5-Dimethyl-4-methoxybenzoic acid
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

21553-46-84-methoxy-3,5-dimethylbenzoic acid3,5-Dimethyl-p-anisic acidDTXSID70175890EINECS 244-441-9RefChem:487011DTXCID1098381244-441-93,5-Dimethyl-4-methoxybenzoic acidMFCD000203093,5-dimethyl-4-methoxy-benzoic acid3,5-Dimethyl-4-methoxybenzoic acid, 97%

Show more names

TB0233,5-DIMETHYL-4-ANISIC ICD3,5-DIMETHYL-4-ANISIC ACID3,5-Dimethyl-4-Methoxybenzoic3,5-DIMETHYL-P-ANISIC ACID 98%4-methoxy-3,5-dimethylbenzoate3,5-Dimethyl-p-anisic acid,98%,5-diMethyl-4-Methoxybenzoic acid

EN300-1256453,5-Dimethyl anisic acidZ361435118Benzoic acid, 4-methoxy-3,5-dimethyl-4-methoxy-3,5-dimethyl-benzoic acid3,5-Dimethyl-4-methoxybenzoicacidAM20050215SCHEMBL312132

Database identifiers

CAS: 21553-46-8
PubChem CID: 88944
DTXSID: DTXSID70175890
ChEBI: CHEBI:228339
EC Number: 244-441-9
Nikkaji: J226.226F

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 179

Physicochemical properties

Melting point: 191 · 191-195 °C (lit.)
Boiling point: 253.02 °C · 253.02°C (rough estimate)
Density: 1.1185 · 1.1185 (rough estimate)
refractive index: 1.5392 · 1.5392 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 4.61 · 4.61±0.10(Predicted)
form: Crystalline Solid
color: White to brown
InChI: 1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)
InChIKey: WXVQURJGDUNJCS-UHFFFAOYSA-N
SMILES: COc1c(C)cc(cc1C)C(O)=O
CAS DataBase Reference: 21553 · 21553-46-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H319
Precautionary statements: 301 · P301+P310+P330-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26-36
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
HS Code: 29189900 · 29189900
Storage Class: 6.1 D · 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Irrit. 2
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29189900
risk_code: 22-36
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn
safety_code: 26-36
hazard_class: 6.1
Storage Class: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Hazard statements: H301-H319
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2
Precautionary statements: P301+P310+P330-P305+P351+P338