CAS 40187-51-7 5-Acetylsalicylamide (HCID 198212)

Names & identifiers

Preferred name: 5-Acetylsalicylamide
IUPAC: 5-acetyl-2-hydroxybenzamide
English name: 5-Acetylsalicylamide
Molecular formula: C9H9NO3
Molecular weight: 179.17

Names & synonyms

5-Acetylsalicylamide5-Acetyl-2-hydroxybenzamideDTXSID2057736DTXCID3031525RefChem:531912254-830-540187-51-7Benzamide, 5-acetyl-2-hydroxy-5-Acetyl-2-hydroxy-benzamideMFCD00049222BRN 3258263AKOS005721143

Show more names

5-AcetylLABEIM-IJACS-40187-51-75-Acetylsalicyamide5-Acetosalicylamide5-Acetylsalicylamid5 cetylsalicylamideAliskiren Impurity 59Labetalol Impurity 22

NCGC00253716-01DS-10628A1156F13775BRD-K97742629-001-01-5SR-01000944780-15-Acetyl salicylamideLabetalol Impurity 12

Database identifiers

CAS: 40187-51-7
PubChem CID: 198212
DTXSID: DTXSID2057736
ChEMBL: CHEMBL3186004
UNII: 52XZM63LL4
EC Number: 254-830-5
Nikkaji: J236.322D

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 80.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 220 · 220-222 °C(lit.)
Boiling point: 311.69 °C · 311.69°C (rough estimate)
Density: 1.2822 · 1.2822 (rough estimate)
refractive index: 1.56 · 1.5600 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 6.57 · 6.57±0.18(Predicted)
form: Solid
color: White to Light Brown
InChI: InChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13)
InChIKey: LWAQTCWTCCNHJR-UHFFFAOYSA-N
SMILES: C(N)(=O)C1=CC(C(C)=O)=CC=C1O
CAS DataBase Reference: 40187 · 40187-51-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H335
Precautionary statements: 264 · P264-P270-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P261-P280-P305+P351+P338-P280a-P304+P340-P405-P501a
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
RTECS: 8702280 · CU8702280
HS Code: 2924.29 · 2924.29.7790
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (83%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (83%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: Active Update: 07-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27472

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (83%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (83%)；STOT SE 3 (97.9%)

Regulatory information

Regulatory InformationStatus: Active Update: 07-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27472

Safety data

wgk: 3
rtecs: CU8702280
hs_code: 2924.29.7790
risk_code: 20/21/22-36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36-37/39
Hazard statements: H302-H312-H315-H319-H332-H335
REACH Registrations: Active
Precautionary statements: P264-P270-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P261-P280-P305+P351+P338-P280a-P304+P340-P405-P501a

Chemistry & industry

Applications · 1 item

Uses5-Acetylsalicylamide is used as a reagent in the synthesis of Phosphotyrosine(P365000) peptidomimetic prodrugs, compounds that have similar structure to small protein-like chains in order to mimic peptide activities. 5-Acetylsalicylamide is also used as a reagent to prepare 4-aminopiperidine ureas, compounds that act as human β3 adrenergic receptor agonists.