Basic information
- CAS
69395-13-7- Standard SMILES
N#Cc1ccc(CCO)cc1- InChIKey
RBSJBNYPTGMZIH-UHFFFAOYSA-N- Molecular formula
- C9H9NO
- Average molar mass
- 147.17 g/mol
- Monoisotopic mass
- 147.06841391
Overview
4-(2-Hydroxyethyl)benzonitrile is a nitrile and a member of benzenes.
Names & identifiers
- Preferred name
- 4-(2-Hydroxyethyl)benzonitrile
- IUPAC
- 4-(2-hydroxyethyl)benzonitrile
- English name
- 4-(2-HYDROXYETHYL)BENZONITRILE
- Molecular formula
- C9H9NO
- Molecular weight
- 147.17
Names & synonyms
4-(2-hydroxyethyl)benzonitrile69395-13-7DTXSID00384190RefChem:287242DTXCID10335214677-864-6MFCD000524612-(4-CYANOPHENYL)ETHANOL4-cyanophenethyl alcohol2-(4-CYANOPHENYL)ETHAN-1-ONEp-cyanophenethylalcoholBENZONITRILE, 4-(2-HYDROXYETHYL)-
Show more names
4-Cyanobenzeneethanol2-(4-CYANOPHENYL) ETHANOL4-(2-Hydroxyethyl)Benzonitrile,>98%Benzonitrile, 4-(2-hydroxyethyl)- (9CI)2-(4-Cyanophenyl)ethan-1-ol, 4-Cyanophenethyl alcohol
p-cyanophenethyl alcohol4-(2Hydroxyethyl)benzonitrile4-(2-hydroxyethyl)benzenecarbonitrileSCHEMBL320278orb3030603SCHEMBL8390135CHEMBL4534422CHEBI:194819
Database identifiers
- CAS
69395-13-7- PubChem CID
- 2800815
- DTXSID
DTXSID00384190- ChEMBL
CHEMBL4534422- ChEBI
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 150
Physicochemical properties
- Melting point
- 50 · 50-51°C
- Boiling point
- 118 °C · 118 °C
- Density
- 1.12 · 1.12
- Flash point
- 116 · 116-118°C/0.5mm
- storage temp.
- Sealed in dry,Room Temperature
- form
- Powder/Chunks
- pka
- 14.72 · 14.72±0.10(Predicted)
- Appearance
- Light yellow to brown Solid
- InChI
- InChI=1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2
- InChIKey
- RBSJBNYPTGMZIH-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(CCO)C=C1
- CAS DataBase Reference
- 69395 · 69395-13-7(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
Safety & regulation
GHS classification
GHS Classification
Danger
H301+H311+H331 (14.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (85.7%)
Safety data
- wgk
- WGK 3
- ridadr
- 3439
- hs_code
- 2926907090
- risk_code
- 20/21/22-36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses4-(2-Hydroxyethyl)benzonitrile is used to produce 4-(2-bromo-ethyl)-benzonitrile. It is used as organic intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers99 total
Related reactions
67 records
Compound notes
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