3-(Hydroxymethyl)-2-benzothiazolinone

Base Information

• Chemical Name: 3-(Hydroxymethyl)-2-benzothiazolinone
• CAS No.: 72679-97-1
• Molecular Formula: C₈H₇NO₂S
• Molecular Weight: 181.215
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50369997
• Wikidata: Q82157305
• Mol file: 72679-97-1.mol

Synonyms:72679-97-1;3-(HYDROXYMETHYL)-2-BENZOTHIAZOLINONE;3-(hydroxymethyl)-1,3-benzothiazol-2-one;3-(Hydroxymethyl)benzo[d]thiazol-2(3H)-one;3-HYDROXYMETHYL-2-BENZOTHIAZOLINONE;3-(Hydroxymethyl)-1,3-benzothiazol-2(3H)-one;2(3H)-Benzothiazolone,3-(hydroxymethyl)-;SCHEMBL10831761;DTXSID50369997;QGEJJONTBKAEKC-UHFFFAOYSA-N;MFCD01074863;AKOS025116917;AS-40045;FT-0615847;A914008

Chemical Property of 3-(Hydroxymethyl)-2-benzothiazolinone

Chemical Property:

• Vapor Pressure: 6.17E-06mmHg at 25°C
• Melting Point: 102°C
• Refractive Index: 1.5650 (estimate)
• Boiling Point: 364°Cat760mmHg
• PKA: 13.19±0.10(Predicted)
• Flash Point: 173.9°C
• PSA: 70.47000
• Density: 1.459g/cm³
• LogP: 1.01280
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 181.01974964
• Heavy Atom Count: 12
• Complexity: 198

Purity/Quality:

97% ^*data from raw suppliers

3-(Hydroxymethyl)-1,3-benzothiazol-2(3H)-one 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N(C(=O)S2)CO

Technology Process of 3-(Hydroxymethyl)-2-benzothiazolinone

There total 4 articles about 3-(Hydroxymethyl)-2-benzothiazolinone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

methanol (67-56-1) + 2-hydroxybenzothiazole (934-34-9) → 3-(Hydroxymethyl)-2-benzothiazolinone (72679-97-1)

Guidance literature:

With formaldehyd; In n-heptane; water;

Reference yield: 92.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-hydroxybenzothiazole (934-34-9) → 3-(Hydroxymethyl)-2-benzothiazolinone (72679-97-1)

Guidance literature:

In water; for 1h; Heating;

Reference yield:

2(3H)-Benzothiazolone (934-34-9) + formaldehyd (50-00-0,30525-89-4,61233-19-0) → 3-(Hydroxymethyl)-2-benzothiazolinone (72679-97-1)

Guidance literature:

In methanol; water; Heating;

upstream raw materials:

2(3H)-Benzothiazolone

formaldehyd

2-hydroxybenzothiazole

methanol

Downstream raw materials:

3-anilinomethyl-3H-benzothiazol-2-one

3-(2-methyl-anilinomethyl)-3H-benzothiazol-2-one

3-(4-bromo-anilinomethyl)-3H-benzothiazol-2-one

3-(2,3-dimethyl-anilinomethyl)-3H-benzothiazol-2-one