CAS 22223-49-0 Methyl 3-methylanthranilate (HCID 2763406)

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Basic information

CAS: 22223-49-0
Standard SMILES: COC(=O)c1cccc(C)c1N
InChIKey: VSFYTPXXMLJNAU-UHFFFAOYSA-N
Molecular formula: C9H11NO2
Average molar mass: 165.19 g/mol
Monoisotopic mass: 165.07897859

Names & identifiers

Preferred name: Methyl 3-methylanthranilate
IUPAC: methyl 2-amino-3-methylbenzoate
English name: Methyl 2-amino-3-methylbenzoate
Molecular formula: C9H11NO2
Molecular weight: 165.19

Names & synonyms

22223-49-0Methyl 3-methylanthranilateEINECS 244-847-6BENZOIC ACID, 2-AMINO-3-METHYL-, METHYL ESTERDTXSID50176764RefChem:815579DTXCID8099255244-847-6Methyl 2-amino-3-methylbenzoate2-Amino-3-methylbenzoic Acid Methyl EsterMFCD062009182-Amino-3-methyl-benzoic acid methyl ester

Show more names

Methyl 2-amino-3-metMethyl 2-Amino-m-toluateMethyl 2-aMino-3-Methylbe...Methyl 2-mino-3-MethylbenzoateMethyl 3-methyl-2-aminobenzoateMethyl2-Amino-3-methylbenzoate>2-Amino-m-toluic Acid Methyl EsterMethyl 2-amino-3-methylbenzoate 98%

2-Amino-m-toluic Acid Methyl EsterSTK9781612-Amino-3-methylbenzoesauremethylesterSB75807M2193Methyl2-amino-3-methylbenzoatemethyl 2-amino-3-methyl-benzoate2-Amino-m-toluic Acid Methyl Ester; 2-Carbomethoxy-6-methylaniline; 3-Methylanthranilic Acid Methyl Ester; Methyl 2-Amino-3-methylbenzoate; Methyl 3-Methylanthranilate

Database identifiers

CAS: 22223-49-0
PubChem CID: 2763406
DTXSID: DTXSID50176764
EC Number: 244-847-6
Nikkaji: J83.161A

Properties

Computed structural properties

XLogP: 2
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: 115 · 115-117°C
Boiling point: 153 ℃/23mm · 153℃/23mm
Density: 1.132 · 1.132±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 2.05 · 2.05±0.10(Predicted)
form: Solid
color: Pink
FreezingPoint: 25 to · 25.0 to 29.0 ℃
InChI: 1S/C9H11NO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5H,10H2,1-2H3
InChIKey: VSFYTPXXMLJNAU-UHFFFAOYSA-N
SMILES: O=C(OC)C1=C(N)C(C)=CC=C1
CAS DataBase Reference: 22223 · 22223-49-0(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): 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 4 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. 4 (50%)

Safety data

wgk: WGK 3
hs_code: 2922498590
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313

Chemistry & industry

Applications · 1 item

Uses2-Amino-3-methylbenzoic Acid Methyl Ester is the methyl ester derivative of 2-Amino-3-methylbenzoic Acid (A612150); a metabolite of Lidocaine (L397800) with potential herbicidal activity. 2-Amino-3-methylbenzoic Acid Methyl Ester is also used as the starting material in the synthesis of N-(2-Methoxyacetate)-N-(2-carboxy-6-methylphenyl)-alanine (M260810); a metabolite of Metalaxyl (M258740) which is an agricultural fungicide.