(2E)-3-(1,3-benzothiazol-2-yl)prop-2-enoic acid
Basic information
- CAS
123530-67-6- Standard SMILES
O=C(O)/C=C/c1nc2ccccc2s1- InChIKey
LLWKVCNWFMPGGM-AATRIKPKSA-N- Molecular formula
- C10H7NO2S
- Average molar mass
- 205.23 g/mol
- Monoisotopic mass
- 205.01974964
Names & identifiers
- Preferred name
- (2E)-3-(1,3-benzothiazol-2-yl)prop-2-enoic acid
- IUPAC
- (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoic acid
- English name
- 2-Propenoicacid,3-(2-benzothiazolyl)-,(E)-(9CI)
- Molecular formula
- C10H7NO2S
- Molecular weight
- 205.23
Names & synonyms
123530-67-6(2E)-3-(1,3-BENZOTHIAZOL-2-YL)PROP-2-ENOIC ACIDRefChem:396353964-153-33-Benzothiazol-2-yl-acrylic acid(E)-3-(benzo[d]thiazol-2-yl)acrylic acid(2E)-3-(1,3-BENZOTHIAZOL-2-YL)ACRYLIC ACID3-(benzo[d]thiazol-2-yl)acrylic acid(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoic acidMFCD004985932-Propenoic acid, 3-(2-benzothiazolyl)-, (2E)-F1776-0055
Show more names
Compound CSC000682698(2E)-3-(1,3-benzothiazol-2-yl)acrylic acid(SALTDATA: FREE)
4123-18-6(2E)-3-benzothiazol-2-ylprop-2-enoic acid3-(1,3-benzothiazol-2-yl)prop-2-enoic acid2-Propenoicacid,3-(2-benzothiazolyl)-,(E)-(9CI)orb3170349SCHEMBL3528107HMS1783C14SMSSF-0043088
Database identifiers
- CAS
123530-67-6- PubChem CID
- 2147990
- EC Number
- 964-153-3
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 255
Physicochemical properties
- Melting point
- 223 · 223-224 °C(Solv: methanol (67-56-1); ethanol (64-17-5))
- Boiling point
- 410.3 · 410.3±47.0 °C(Predicted)
- Density
- 1.446 · 1.446±0.06 g/cm3(Predicted)
- pka
- 3.68 · 3.68±0.10(Predicted)
- form
- solid
- InChI
- 1S/C10H7NO2S/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-6H,(H,12,13)/b6-5+
- InChIKey
- LLWKVCNWFMPGGM-AATRIKPKSA-N
- SMILES
- OC(=O)\C=C\c1nc2ccccc2s1
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
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