Methyl 4-amino-3-methylbenzoate

HCID 2736799CAS 18595-14-7

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1ccc(N)c(C)c1
InChIKey: ZHIPSMIKSRYZFV-UHFFFAOYSA-N
Molecular formula: C9H11NO2
Average molar mass: 165.19 g/mol
Monoisotopic mass: 165.07897859

Names & identifiers

Preferred name: Methyl 4-amino-3-methylbenzoate
IUPAC: methyl 4-amino-3-methylbenzoate
English name: Methyl 4-amino-3-methylbenzoate
Molecular formula: C9H11NO2
Molecular weight: 165.19

Names & synonyms

Methyl 4-amino-3-methylbenzoate18595-14-7DTXSID70371613RefChem:157583DTXCID903226474-amino-3-methylbenzoic acid methyl esterMethyl 4-Amino-3-Methyl-Benzoate4-amino-3-toluic acid methyl esterMFCD00102230Benzoic acid, 4-amino-3-methyl-, methyl estermethyl 3-methyl-4-aminobenzoatemethyl 4-amino-3-methylbenzenecarboxylate

Show more names

AKOS BB-3094benzenecarboxyL4-Amino-3-methylBUTTPARK 37\12-51Methyl 4-amino-3-metmethyl-4-amino-3-methylbenzateMethyl 4-Amion-3-Methylbenzoate

4-amino-m-toluic acid methyl esterAKOS000113643CS-W002375HY-W002375SB76034methyl4-amino-3-methylbenzoate4-Amino-3-methyl-benzoic Acid Methyl Ester; 4-Amino-m-toluic Acid Methyl Ester; (4-(Methoxycarbonyl)-2-methylphenyl)amine; 4-Amino-3-methylbenzoic Acid Methyl Ester; Methyl 3-Methyl-4-aminobenzoate; Methyl 4-Amino-3-methylbenzoateMethyl 4-Amino-m-toluate

Database identifiers

CAS: 18595-14-7
PubChem CID: 2736799
DTXSID: DTXSID70371613
UNII: 33QH544GRX
EC Number: 606-066-2
Nikkaji: J82.775D

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 170

Physicochemical properties

Melting point: 116 °C · 116 °C
Boiling point: 314.8 · 314.8±22.0 °C(Predicted)
Density: 1.132 · 1.132±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: DMSO, Methanol
form: Solid
pka: 2.32 · 2.32±0.10(Predicted)
color: Light Beige
CAS DataBase Reference: 18595 · 18595-14-7(CAS DataBase Reference)
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
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-37/38-36-22
Safety Statements: 26 · 26-37/39
HazardClass: IRRITANT
HS Code: 2922498590 · 2922498590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Safety data

hs_code: 2922498590
risk_code: 36/37/38-37/38-36-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-37/39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesMethyl 4-Amino-3-methylbenzoate is used in the synthesis of neuroprotective hydrazides used in the treatment of Alzheimer’s. It is also used in the research and development of diphenylamine-based retinoids.