CAS 7151-68-0 4-Methyl-m-anisic acid (HCID 81579)

Substructure search Find similar structures

Basic information

CAS: 7151-68-0
Standard SMILES: COc1cc(C(=O)O)ccc1C
InChIKey: CEAVPXDEPGAVDA-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: 4-Methyl-m-anisic acid
IUPAC: 3-methoxy-4-methylbenzoic acid
English name: 3-Methoxy-4-methylbenzoic acid
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

3-Methoxy-4-methylbenzoic acid4-Methyl-m-anisic acidBenzoic acid, 3-methoxy-4-methyl-DTXSID90221742EINECS 230-486-1NSC 70224RefChem:525418DTXCID20144233230-486-1InChI=1/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,117151-68-03-Methoxy-p-toluic acid

Show more names

3-Methoxy-4-methylbenzoicCOOH=13M4MBA3-Methoxy-4-methyLGuaiacol Impurity 233-METHOXY-4-TOLUIC ACID4-Methyl-3-methoxybenzoic acid

MFCD00002566SCHEMBL503429NSC-70224DS-1516SY005692M14263-Methoxy-4-methylbenzoicacid3-Methoxy-4-Methyl-Benzoic Acid

Database identifiers

CAS: 7151-68-0
PubChem CID: 81579
DTXSID: DTXSID90221742
UNII: 9738Q3T8EZ
EC Number: 230-486-1
Nikkaji: J125.880J

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 167

Physicochemical properties

Melting point: 152 · 152-154 °C (lit.)
Boiling point: 168 · 168-170 °C(Press: 11 Torr)
Density: 1.168 · 1.168±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.25 · 4.25±0.10(Predicted)
color: White to Almost white
BRN: 1938389 · 1938389
InChI: InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11)
InChIKey: CEAVPXDEPGAVDA-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C)C(OC)=C1
CAS DataBase Reference: 7151 · 7151-68-0(CAS DataBase Reference)
NIST Chemistry Reference: 3 · Benzoic acid, 3-methoxy-4-methyl-(7151-68-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (33.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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