CAS 6639-57-2 1,3-Benzothiazole-2-carbaldehyde (HCID 241608)

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Basic information

CAS: 6639-57-2
Standard SMILES: O=Cc1nc2ccccc2s1
InChIKey: RHKPJTFLRQNNGJ-UHFFFAOYSA-N
Molecular formula: C8H5NOS
Average molar mass: 163.2 g/mol
Monoisotopic mass: 163.00918478

Names & identifiers

Preferred name: 1,3-Benzothiazole-2-carbaldehyde
IUPAC: 1,3-benzothiazole-2-carbaldehyde
English name: Benzothiazole-2-carboxaldehyde
Molecular formula: C8H5NOS
Molecular weight: 163.2

Names & synonyms

1,3-Benzothiazole-2-carbaldehyde6639-57-2Benzothiazole-2-carbaldehyde2-FormylbenzothiazoleN9ES1SF5P41,3-Benzothiazole-2-carboxaldehydeNSC 49210NSC-49210UNII-N9ES1SF5P4DTXSID30216612BENZO(D)THIAZOLE-2-CARBOXALDEHYDERefChem:72481

Show more names

RARECHEM AM LA 00332-Formyl-1,3-benzothiazole2-BenzothiazolecarbaldehydeBenzothiazole-2-carboxaldehyde 97%

DTXCID60139103624-962-1RHKPJTFLRQNNGJ-UHFFFAOYSA-NBenzothiazole-2-carboxaldehyde2-Benzothiazolecarboxaldehydebenzo[d]thiazole-2-carbaldehydeMFCD00526215NSC49210

Database identifiers

CAS: 6639-57-2
PubChem CID: 241608
DTXSID: DTXSID30216612
UNII: N9ES1SF5P4
EC Number: 624-962-1
Nikkaji: J101.489G

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 58.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 72 · 72-76 °C
Boiling point: 305.7 · 305.7±25.0 °C(Predicted)
Density: 1.384 · 1.384±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: -1.12 · -1.12±0.10(Predicted)
form: solid
color: Light yellow to yellow
Sensitive: Air Sensitive
InChI: 1S/C8H5NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-5H
InChIKey: RHKPJTFLRQNNGJ-UHFFFAOYSA-N
SMILES: O=Cc1nc2ccccc2s1
CAS DataBase Reference: 6639 · 6639-57-2(CAS DataBase Reference)
FDA UNII: 9 ES1SF5P4 · N9ES1SF5P4
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (84.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (84.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
hs_code: 2934208090
risk_code: 36/37/38-43-36-22
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xi,Xn
safety_code: 26-36/37/39-24/25-22-36/37
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H319-H334
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1
Precautionary statements: P261-P264-P270-P301+P312-P304+P340+P312-P305+P351+P338