Basic information
- CAS
72679-97-1- Standard SMILES
O=c1sc2ccccc2n1CO- InChIKey
QGEJJONTBKAEKC-UHFFFAOYSA-N- Molecular formula
- C8H7NO2S
- Average molar mass
- 181.21 g/mol
- Monoisotopic mass
- 181.01974964
Names & identifiers
- Preferred name
- 3-(Hydroxymethyl)benzo[d]thiazol-2(3H)-one
- IUPAC
- 3-(hydroxymethyl)-1,3-benzothiazol-2-one
- English name
- 3-(Hydroxymethyl)-2-benzothiazolinone
- Molecular formula
- C8H7NO2S
- Molecular weight
- 181.21
Names & synonyms
72679-97-13-(HYDROXYMETHYL)-2-BENZOTHIAZOLINONE3-(Hydroxymethyl)benzo[d]thiazol-2(3H)-one3-(hydroxymethyl)-1,3-benzothiazol-2-oneMFCD010748632(3H)-Benzothiazolone,3-(hydroxymethyl)-3-(Hydroxymethyl)-1,3-benzothiazol-2(3H)-one3-(hydroxymethyl)-3-hydrobenzothiazol-2-one3-HYDROXYMETHYL-2-BENZOTHIAZOLINONESCHEMBL10831761DTXSID50369997QGEJJONTBKAEKC-UHFFFAOYSA-N
Show more names
SBB056345AKOS0251169173-Hydroxymethyl-2-benzothiazolinone,98%3-(Hydroxymethyl)benzothiazol-2(3H)-oneAS-40045SY2426912(3H)-Benzothiazolone, 3-(hydroxymethyl)-ST50825166
Database identifiers
- CAS
72679-97-1- PubChem CID
- 2733751
- DTXSID
DTXSID50369997
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 65.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 197
Physicochemical properties
- Melting point
- 102 °C · 102°C
- Boiling point
- 364 · 364.0±44.0 °C(Predicted)
- Density
- 1.3055 · 1.3055 (rough estimate)
- refractive index
- 1.565 · 1.5650 (estimate)
- pka
- 13.19 · 13.19±0.10(Predicted)
- HS Code
- 2934208090 · 2934208090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2934208090
Chemistry & industry
Suppliers15 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
上海默达医药科技有限公司+86 (0)21 51320687 51371369 1744605818
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
烟台博运生物科技有限公司13793517650 13793517650 · [email protected]
上海玉函化工有限公司021-61469567 13774476675 · [email protected]
河南威梯希化工科技有限公司0371-63284658 18135795563 · [email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
广州科檬生物科技有限公司400-168-9330 15013243073 · [email protected]
Related reactions
1 records
Compound notes
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