Ethyl 1,3-benzothiazole-2-carboxylate

HCID 640708

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Basic information

CAS: 32137-76-1
Standard SMILES: CCOC(=O)c1nc2ccccc2s1
InChIKey: VLQLCEXNNGQELL-UHFFFAOYSA-N
Molecular formula: C10H9NO2S
Average molar mass: 207.25 g/mol
Monoisotopic mass: 207.03539953

Names & identifiers

Preferred name: Ethyl 1,3-benzothiazole-2-carboxylate
IUPAC: ethyl 1,3-benzothiazole-2-carboxylate
English name: Ethyl 1,3-benzothiazole-2-carboxylate
Molecular formula: C10H9NO2S
Molecular weight: 207.25

Names & synonyms

ethyl 1,3-benzothiazole-2-carboxylate32137-76-12-benzothiazolecarboxylic acid, ethyl esterDTXSID00348792RefChem:341902DTXCID30299864InChI=1/C10H9NO2S/c1-2-13-10(12)9-11-7-5-3-4-6-8(7)14-9/h3-6H,2H2,1HEthyl benzothiazole-2-carboxylateethyl benzo[d]thiazole-2-carboxylateBenzothiazole-2-carboxylic acid ethyl esterMFCD00848360ChemDiv3_001827

Show more names

RARECHEM AL BI 0472(2-Ethoxycarbonyl)benzothiazoleEthylbenzothiazole-2-carboxylate,98%2-(Ethoxycarbonyl)-1,3-benzothiazoleEthyl Benzothiazole-2-carboxylate >Ethyl 1,3-benzothiazole-2-carboxylateEthyl 1,3-benzothiazole-2-carboxylate ,97%

MLS000113101ethyl 2-benzothiazolecarboxylateHMS2185O09IDI1_020793SMR000109008SY027943E1089AK-249/36420010

Database identifiers

CAS: 32137-76-1
PubChem CID: 640708
DTXSID: DTXSID00348792
ChEMBL: CHEMBL1558989
EC Number: 642-629-9
Nikkaji: J647.268K

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 67.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 222

Physicochemical properties

Melting point: 68 · 68-72 °C
Boiling point: 312.8 · 312.8±25.0 °C(Predicted)
Density: 1.29 · 1.290±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: -1.07 · -1.07±0.10(Predicted)
color: Pale yellow
λmax: 287 nm · 287nm(CHCl3)(lit.)
InChI: InChI=1S/C10H9NO2S/c1-2-13-10(12)9-11-7-5-3-4-6-8(7)14-9/h3-6H,2H2,1H3
InChIKey: VLQLCEXNNGQELL-UHFFFAOYSA-N
SMILES: S1C2=CC=CC=C2N=C1C(OCC)=O
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Danger
Hazard statements: 330 · H330-H315-H319-H370-H372-H317-H334-H351-H412
Precautionary statements: 501 · P501-P273-P272-P260-P270-P202-P201-P271-P264-P280-P284-P302+P352-P337+P313-P305+P351+P338-P308+P311-P362+P364-P333+P313-P304+P340+P310-P403+P233-P405
Hazard Codes: Xi
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

wgk: 3
hs_code: 29349990
Signal word: Danger
Symbol(GHS): GHS06,GHS08
hazard_code: Xi
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H330-H315-H319-H370-H372-H317-H334-H351-H412
Precautionary statements: P501-P273-P272-P260-P270-P202-P201-P271-P264-P280-P284-P302+P352-P337+P313-P305+P351+P338-P308+P311-P362+P364-P333+P313-P304+P340+P310-P403+P233-P405