CAS 3672-47-7 4-Methoxybenzoylacetonitrile (HCID 233398)

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Basic information

CAS: 3672-47-7
Standard SMILES: COc1ccc(C(=O)CC#N)cc1
InChIKey: IKEPUFCALLUUBC-UHFFFAOYSA-N
Molecular formula: C10H9NO2
Average molar mass: 175.18 g/mol
Monoisotopic mass: 175.06332853

Names & identifiers

Preferred name: 4-Methoxybenzoylacetonitrile
IUPAC: 3-(4-methoxyphenyl)-3-oxopropanenitrile
English name: 4-Methoxybenzoylacetonitrile
Molecular formula: C10H9NO2
Molecular weight: 175.18

Names & synonyms

4-MethoxybenzoylacetonitrileRefChem:524734678-864-93-(4-methoxyphenyl)-3-oxopropanenitrile3672-47-7MFCD00067889benzenepropanenitrile, 4-methoxy-beta-oxo-NSC318954'-METHOXYBENZOYLACETONITRILEMaybridge1_004582p-methoxybenzoylacetonitrile3-OXO-3-(4-METHOXYPHENYL)PROPIONITRILE

Show more names

AKOS BB-9547BUTTPARK 34\07-924-Metthoxybenzoylacetonitrile4-Methoxy Benzyl Acetonitrile4-Methoxybenzoylacetonitrile 97%4-Methoxybenzoylacetonitrile,99%4-Methoxybenzoyl acetonitrile-98%4-Methoxy-β-oxobenzenepropanenitrile

Oprea1_697326SCHEMBL135620SCHEMBL10540865HMS554I06IKEPUFCALLUUBC-UHFFFAOYSA-DTXSID702835054-Methoxybenzoylacetonitrile, 97%ALBB-019752

Database identifiers

CAS: 3672-47-7
PubChem CID: 233398
DTXSID: DTXSID70283505
EC Number: 678-864-9
Nikkaji: J1.275.200H

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 220

Physicochemical properties

Melting point: 129 · 129-132 °C
Boiling point: 364.4 · 364.4±22.0 °C(Predicted)
Density: 1.131 · 1.131±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
pka: 8.27 · 8.27±0.10(Predicted)
form: Crystalline Powder
color: Yellow
BRN: 743909 · 743909
InChI: InChI=1S/C10H9NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5H,6H2,1H3
InChIKey: IKEPUFCALLUUBC-UHFFFAOYSA-N
SMILES: C1(C=CC(OC)=CC=1)C(=O)CC#N
CAS DataBase Reference: 3672 · 3672-47-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (28.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (28.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (71.4%): 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 7 reports by companies from 4 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 (85.7%)；Acute Tox. 4 (28.6%)；Skin Irrit. 2 (85.7%)；Eye Irrit. 2 (85.7%)；Acute Tox. 4 (28.6%)；STOT SE 3 (71.4%)