Propyl cyanoacetate

HCID 84444

Notes Reactions

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Basic information

CAS: 14447-15-5
Standard SMILES: CCCOC(=O)CC#N
InChIKey: NLFIMXLLXGTDME-UHFFFAOYSA-N
Molecular formula: C6H9NO2
Average molar mass: 127.14 g/mol
Monoisotopic mass: 127.06332853

Names & identifiers

Preferred name: Propyl cyanoacetate
IUPAC: propyl 2-cyanoacetate
English name: Propyl cyanoacetate
Molecular formula: C6H9NO2
Molecular weight: 127.14

Names & synonyms

Propyl cyanoacetate14447-15-5EINECS 238-424-5AI3-32563RefChem:869732238-424-5propyl 2-cyanoacetaten-Propyl cyanoacetateAcetic acid, cyano-, propyl esterCyanoacetic Acid Propyl EsterAcetic acid, 2-cyano-, propyl esterMFCD00015784

Show more names

PCYAn-PropylcyanatePropylCyanoacetate>cyanoaceticacidpropylester4''-BRORNO-2-CHLOROCHALCONE

cyanoacetic acid n-propyl esterCyanessigsaurepropylesterSCHEMBL926842SCHEMBL1417199SCHEMBL1417200DTXSID5073400NLFIMXLLXGTDME-UHFFFAOYSA-AKOS015915500

Database identifiers

CAS: 14447-15-5
PubChem CID: 84444
DTXSID: DTXSID5073400
EC Number: 238-424-5
Nikkaji: J134.025E

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 133

Physicochemical properties

Boiling point: 216 °C · 216 °C
Density: 1 · 1,03 g/cm3
refractive index: 1.42 · 1.4200-1.4230
Flash point: 108 °C · 108°C
storage temp.: Store at room temperature
Water Solubility: Insoluble in water
form: clear liquid
pka: 3.1 · 3.10±0.10(Predicted)
color: Colorless to Light yellow
CAS DataBase Reference: 14447 · 14447-15-5(CAS DataBase Reference)
NIST Chemistry Reference: N-Propyl cyanoacetate(14447-15-5)
EPA Substance Registry System: Acetic acid, cyano-, propyl ester (14447-15-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36/37/39
HS Code: 29269090 · 29269090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): 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 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): 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 2 reports by companies from 2 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (50%)

Safety data

hs_code: 29269090
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H302+H312+H332-H315-H319
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501