2-[(4-aminophenyl)sulfanyl]acetic acid

• ChemBase ID: 90083
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: S(c1ccc(cc1)N)CC(=O)O
• Canonical SMILES: OC(=O)CSc1ccc(cc1)N
• InChI: InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)
• InChIKey: CTPIHHXCACYCIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-aminophenyl)sulfanyl]acetic acid
• Synonyms: S-(4-Aminophenyl)thioglycolic acid; 2-(4-Aminophenylthio)acetic acid; 4-Aminothiophenoxyacetic acid; (4-Aminophenylthio)acetic acid; S-(4-Aminophenyl)thioglycolic acid; p-AMINOPHENYLMERCAPTOACETIC ACID; 2-(4-氨基苯基硫代)乙酸; 2-(4-氨基苯基硫基)乙酸; (4-氨基苯基硫)乙酸

Database IDs

• CAS Number: 104-18-7
• EC Number: 203-182-1
• MDL Number: MFCD00025360
• Beilstein Number: 2720454
• PubChem SID: 24873353; 162076938
• PubChem CID: 66907

CALCULATED PROPERTIES

• Acid pKa: 3.1945605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.426429
• LogD (pH = 7.4): -1.9927393
• Log P: -0.093868375
• Molar Refractivity: 49.7495 cm^3
• Polarizability: 18.717518 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-187°C; 197-203 °C; ca 200°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-43; 36/37/38
• Safety Statements: 26-37; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H334; H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P342 + P311; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0%; 97%
• Empirical Formula (Hill Notation): C8H9NO2S

DETAILS

MP Biomedicals - 05203972

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 50281

Packaging
1 g in poly tube