(4-Methoxyphenyl)glycolonitrile

HCID 36571

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Basic information

CAS: 33646-40-1
Standard SMILES: COc1ccc(C(O)C#N)cc1
InChIKey: WLDAAMXETLHTER-UHFFFAOYSA-N
Molecular formula: C9H9NO2
Average molar mass: 163.17 g/mol
Monoisotopic mass: 163.06332853

Names & identifiers

Preferred name: (4-Methoxyphenyl)glycolonitrile
IUPAC: 2-hydroxy-2-(4-methoxyphenyl)acetonitrile
English name: (4-methoxyphenyl)glycolonitrile
Molecular formula: C9H9NO2
Molecular weight: 163.17

Names & synonyms

2-hydroxy-2-(4-methoxyphenyl)acetonitrile(4-Methoxyphenyl)glycolonitrileDTXSID501269541RefChem:402957DTXCID601007663251-614-233646-40-1(p-Methoxyphenyl)glycolonitrilep-Methoxybenzaldehyde cyanohydrinMANDELONITRILE, p-METHOXY-Benzeneacetonitrile, alpha-hydroxy-4-methoxy-NSC-32393

Show more names

p-Methoxymandelonitrile4-Methoxy-α-hydroxybenzeneacetonitrilep-Methoxy-α-hydroxybenzeneacetonitrileBenzeneacetonitrile, α-hydroxy-4-methoxy-

Benzaldehyde cyanohydrin-p-methoxyUSAF A-137964-MethoxymandelonitrileEINECS 251-614-2NSC 32393BRN 1368117hydroxy(4-methoxyphenyl)acetonitrileNSC32393

Database identifiers

CAS: 33646-40-1
PubChem CID: 36571
DTXSID: DTXSID501269541
ChEMBL: CHEMBL3546290
UNII: 8FXE7E3APL
EC Number: 251-614-2
Nikkaji: J147.737D

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 53.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 176

Physicochemical properties

Melting point: 57 · 57-58 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4))
Boiling point: 334.4 · 334.4±32.0 °C(Predicted)
Density: 1.183 · 1.183±0.06 g/cm3(Predicted)
pka: 10.57 · 10.57±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H312-H332-H302-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H335-H312-H332-H302-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P280-P302+P352-P321-P332+P313-P362