2-chloroethyl 3-amino-4-methylbenzoate

• ChemBase ID: 286787
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: O=C(OCCCl)c1ccc(C)c(N)c1
• Canonical SMILES: ClCCOC(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C10H12ClNO2/c1-7-2-3-8(6-9(7)12)10(13)14-5-4-11/h2-3,6H,4-5,12H2,1H3
• InChIKey: LBGGAUWOOUUZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroethyl 3-amino-4-methylbenzoate
• IUPAC Traditional name: 2-chloroethyl 3-amino-4-methylbenzoate
• Synonyms: 2-Chloroethyl 3-amino-4-methylbenzoate

Database IDs

• CAS Number: 83488-00-0
• MDL Number: MFCD08063802
• PubChem SID: 180672318
• PubChem CID: 21889406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3251054
• LogD (pH = 7.4): 2.3257005
• Log P: 2.3257082
• Molar Refractivity: 57.1682 cm^3
• Polarizability: 21.343567 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%