Benzoic acid, 3-cyano-, methyl ester
Basic information
- CAS
13531-48-1- Standard SMILES
COC(=O)c1cccc(C#N)c1- InChIKey
XPBHWSMZTSSEJE-UHFFFAOYSA-N- Molecular formula
- C9H7NO2
- Average molar mass
- 161.16 g/mol
- Monoisotopic mass
- 161.04767846
Overview
Methyl 3-cyanobenzoate is a benzoate ester.
Names & identifiers
- Preferred name
- Benzoic acid, 3-cyano-, methyl ester
- IUPAC
- methyl 3-cyanobenzoate
- English name
- Methyl 3-cyanobenzoate
- Molecular formula
- C9H7NO2
- Molecular weight
- 161.16
Names & synonyms
methyl 3-cyanobenzoateBenzoic acid, 3-cyano-, methyl esterMethyl m-cyanobenzoateDTXSID4065521RefChem:118401DTXCID5034307620-003-6InChI=1/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H13531-48-13-Cyanobenzoic acid methyl esterMFCD00220156methyl-3-cyanobenzoate
Show more names
RARECHEM AL BF 0051Mehyl3-Cyanobenzaldehyde2,7-Naphthyridin-1(6H)-oneMethyl 3-cyanobenzoate, 95+%3-cyano-benzoicacimethylester3-Cyanobenzok Acid Methyl Ester
3-cyano-benzoic acid methyl esterMETHYL3-CYANOBENZOATEMethyl 3-Cyanobenzoate; Methyl m-Cyanobenzoate; m-Cyanobenzoic Acid Methyl Ester; 3-(Methoxycarbonyl)benzonitrile;SCHEMBL600403-CN-C6H4-COOCH3orb3030454SCHEMBL4286586SCHEMBL4292695
Database identifiers
- CAS
13531-48-1- PubChem CID
- 83554
- DTXSID
DTXSID4065521- ChEBI
CHEBI:194897- UNII
- T4FQ47T45F
- EC Number
- 620-003-6
- Nikkaji
- J378.587D
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 216
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 58 °C · 58 °C
- Boiling point
- 267.2 · 267.2±23.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- InChI
- InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
- InChIKey
- XPBHWSMZTSSEJE-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=CC(C#N)=C1
- LogP
- 1.82 · 1.82
- CAS DataBase Reference
- 13531 · 13531-48-1(CAS DataBase Reference)
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
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H302 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 14-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27433
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
Safety data
- tsca
- TSCA listed
- ridadr
- UN3439
- hs_code
- 2916399090
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-26-36/37/39
- hazard_class
- 6.1
- Hazard statements
- H302-H315-H319-H332-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-cyano-, methyl ester: INACTIVE
Applications
Uses3-Cyanobenzoic Acid Methyl Ester, is an intermediate for the synthesis of 3-Carbamoylbenzoic Acid Derivatives as Inhibitors of Human Apurinic/Apyrimidinic Endonuclease 1 (APE1). It can also be used for the preparation of 3-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic Acid Sodium Salt (F596070).
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Methyl 3-cyanobenzoate is a benzoate ester.
Related reactions
26 records
Compound notes
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