methyl 4-amino-3-chlorobenzoate

• ChemBase ID: 89187
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: O(C(=O)c1cc(c(cc1)N)Cl)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)N
• InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
• InChIKey: WKVJBYKFGNVWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-chlorobenzoate
• IUPAC Traditional name: methyl 4-amino-3-chlorobenzoate
• Synonyms: Methyl 4-amino-3-chlorobenzoate; 2-Chloro-4-(methoxycarbonyl)aniline; Methyl 4-amino-3-chlorobenzoate; 4-Amino-3-chlorobenzoic acid methyl ester; methyl 4-amino-3-chlorobenzoate 4-amino-3-chlorobenzoic acid methyl ester; 4-氨基-3-氯苯甲酸甲酯

Database IDs

• CAS Number: 84228-44-4
• MDL Number: MFCD01320686
• PubChem SID: 24884132; 162076070
• PubChem CID: 1515284

CALCULATED PROPERTIES

• Acid pKa: 18.795336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7518129
• LogD (pH = 7.4): 1.7518412
• Log P: 1.7518415
• Molar Refractivity: 47.5885 cm^3
• Polarizability: 17.807623 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-111 °C; 107-111°C; 112-113°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: H2NC6H3(Cl)CO2CH3

DETAILS

Sigma Aldrich - 655902

Packaging
1, 5 g in glass bottle