ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate

• ChemBase ID: 142363
• Molecular Formular: C13H12ClNO2S
• Molecular Mass: 281.75788
• Monoisotopic Mass: 281.02772731
• SMILES: CCOC(=O)c1c(cc(s1)c1ccc(cc1)Cl)N
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClNO2S/c1-2-17-13(16)12-10(15)7-11(18-12)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
• InChIKey: VOIKQRXCKXHXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
• Synonyms: Ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate; ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate; 3-氨基-5-(4-氯苯基)噻吩-2-羧酸乙酯

Database IDs

• CAS Number: 91076-94-7
• MDL Number: MFCD06336766
• PubChem SID: 24883648; 162236593
• PubChem CID: 2118786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.315462
• LogD (pH = 7.4): 4.315462
• Log P: 4.315462
• Molar Refractivity: 74.1473 cm^3
• Polarizability: 29.202288 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-111 °C(lit.)
• Hydrophobicity(logP): 5.211

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C13H12ClNO2S

DETAILS

Sigma Aldrich - 649384

Packaging
1, 5 g in glass bottle