3-methylbenzene-1-sulfonic acid hydrate

• ChemBase ID: 137543
• Molecular Formular: C7H10O4S
• Molecular Mass: 190.2169
• Monoisotopic Mass: 190.0299798
• SMILES: Cc1cccc(c1)S(=O)(=O)O.O
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)O.O
• InChI: InChI=1S/C7H8O3S.H2O/c1-6-3-2-4-7(5-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2
• InChIKey: GHLYGGIKYFLYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzene-1-sulfonic acid hydrate
• IUPAC Traditional name: 3-methylbenzenesulfonic acid hydrate
• Synonyms: m-Toluenesulfonic acid hydrate; m-Toluenesulfonic acid monohydrate; 间甲苯磺酸 水合物

Database IDs

• CAS Number: 342385-54-0
• EC Number: 201-843-9
• MDL Number: MFCD00167130
• PubChem SID: 162231805
• PubChem CID: 53249652

CALCULATED PROPERTIES

• Acid pKa: -2.140611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707178 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.296 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 49-23/24/25-34
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2585 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8O3S · xH2O