Basic information
- Standard SMILES
N#Cc1cccc(O)c1- InChIKey
SGHBRHKBCLLVCI-UHFFFAOYSA-N- Molecular formula
- C7H5NO
- Average molar mass
- 119.12 g/mol
- Monoisotopic mass
- 119.03711378
Overview
structure in first source
Names & identifiers
- Preferred name
- 3-Cyanophenol
- IUPAC
- 3-hydroxybenzonitrile
- English name
- 3-Cyanophenol
- Molecular formula
- C7H5NO
- Molecular weight
- 119.12
Names & synonyms
3-Cyanophenol3-Hydroxybenzonitrile873-62-1m-HydroxybenzonitrileM-CYANOPHENOLBenzonitrile, 3-hydroxy-NSC-60108DTXSID10236272P2Q3H42P95RefChem:93572DTXCID10158763212-845-4
Show more names
AKOS B0041113-Cyanophenol>3-Cyanophenol,97%3-CYANOPHENOL 97%3-Cyanophenol ,99%
MFCD00002252Benzonitrile, m-hydroxy-3-oxidanylbenzenecarbonitrile3-cyano phenol3-cyano-phenolEINECS 212-845-43-hydroxy benzonitrile3-Hydroxy-benzonitrile
Database identifiers
- CAS
873-62-1- PubChem CID
- 13394
- DTXSID
DTXSID10236272- ChEMBL
CHEMBL294016- UNII
- P2Q3H42P95
- EC Number
- 212-845-4
- Nikkaji
- J5.189F
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 135
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 78 · 78-81 °C(lit.)
- Boiling point
- 222.38 °C · 222.38°C (rough estimate)
- Density
- 1.1871 · 1.1871 (rough estimate)
- refractive index
- 1.58 · 1.5800 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Crystalline Powder
- pka
- 8.61 · 8.61(at 25℃)
- color
- Almost white to light brown
- Water Solubility
- Slightly soluble in water.
- BRN
- 2041515 · 2041515
- Henry's Law Constant
- 4 · 4.0×104 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- InChI
- InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
- InChIKey
- SGHBRHKBCLLVCI-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC(O)=C1
- CAS DataBase Reference
- 873 · 873-62-1(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 · 3-Hydroxybenzoic acid nitrile(873-62-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38-20/21/22
- Safety Statements
- 26 · 26-36-45-36/37/39
- RIDADR
- 3276 · 3276
- WGK Germany
- 2 · 2
- Hazard Note
- Harmful
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29089990 · 29089990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
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, 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 49 reports by companies from 9 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
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 2
- ridadr
- 3276
- hs_code
- 29089990
- risk_code
- 22-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 26-36-45-36/37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-Hydroxybenzonitrile, is an intermediate that can be used for the synthesis of new Serotonin 5-HT1A receptor agonists having antinociceptive activity in vivo.
Upstream & downstream products
Upstream raw materials
Downstream products
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