Basic information
- CAS
874-89-5- Standard SMILES
N#Cc1ccc(CO)cc1- InChIKey
XAASLEJRGFPHEV-UHFFFAOYSA-N- Molecular formula
- C8H7NO
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.05276384
Overview
4-cyanobenzyl alcohol is an aromatic primary alcohol. It is functionally related to a benzyl alcohol.
Names & identifiers
- Preferred name
- p-Cyanobenzyl alcohol
- IUPAC
- 4-(hydroxymethyl)benzonitrile
- English name
- 4-(Hydroxymethyl)benzonitrile
- Molecular formula
- C8H7NO
- Molecular weight
- 133.15
Names & synonyms
4-(Hydroxymethyl)benzonitrile874-89-5p-Cyanobenzyl alcoholCCRIS 5116DTXSID90236331RefChem:858046DTXCID90158822628-080-84-Cyanobenzyl alcoholMFCD008706334-Hydroxymethyl-benzonitrileBenzonitrile, 4-(hydroxymethyl)-
Show more names
4-cyanobeznyl alcohol4-methylolbenzonitrileTranexamic Acid Impurity 13Benzonitrile,4-(hydroxyMethyl)-4-(Hydroxymethyl)benzonitrile 95%4-(hydroxymethyl)benzenecarbonitrile4-((N-nitrosoacetamido)methyl)benzoic acid
4-hydroxymethylbenzonitrile4(hydroxymethyl)-benzonitrile4-(hydroxymethyl)-benzonitrileAKOS000249162SY025114F0001-01014-cyanobenzenemethanol4-cyanobenzenemeth
Database identifiers
- CAS
874-89-5- PubChem CID
- 160549
- DTXSID
DTXSID90236331- ChEBI
CHEBI:156307
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 139
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 39 · 39-43 °C(lit.)
- Boiling point
- 203 °C · 203 °C(Press: 53 Torr)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 13.99 · 13.99±0.10(Predicted)
- Appearance
- White to light yellow Solid
- Water Solubility
- Insoluble in water.
- BRN
- 2206193 · 2206193
- InChI
- 1S/C8H7NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2
- InChIKey
- XAASLEJRGFPHEV-UHFFFAOYSA-N
- SMILES
- OCc1ccc(cc1)C#N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 40 reports by companies from 3 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
- F
- 10
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3439
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Chemistry & industry
Applications
Uses4-(Hydroxymethyl)benzonitrile [p-(hydroxymethyl)benzonitrile] may be used to synthesize p-((vinyloxy)methyl)benzonitrile (VOMBN).
General Description4-(Hydroxymethyl)benzonitrile can be synthesized via hydrosilylation reaction in the presence of Fe complex Bu4N[Fe(CO)3(NO)] [catalyst]. It can also be prepared from 4-(aminomethyl) benzyl alcohol.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
76 records
Compound notes
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