ChemicalBook--->CAS DataBase List--->13531-48-1

13531-48-1

13531-48-1 Structure

13531-48-1 Structure
IdentificationMore
[Name]

Methyl 3-cyanobenzoate
[CAS]

13531-48-1
[Synonyms]

3-CYANOBENZOIC ACID METHYL ESTER
METHYL 3-CYANOBENZOATE
RARECHEM AL BF 0051
3-cyano-benzoicacimethylester
Benzoic acid, 3-cyano-, methyl ester
Benzoicacid,3-cyano-,methylester
3-Cyanobenzok Acid Methyl Ester
Mehyl3-Cyanobenzaldehyde
Methyl m-cyanobenzoate
[EINECS(EC#)]

620-003-6
[Molecular Formula]

C9H7NO2
[MDL Number]

MFCD00220156
[Molecular Weight]

161.16
[MOL File]

13531-48-1.mol
Chemical PropertiesBack Directory
[Melting point ]

58 °C
[Boiling point ]

267.2±23.0 °C(Predicted)
[density ]

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
[CAS DataBase Reference]

13531-48-1(CAS DataBase Reference)
[NIST Chemistry Reference]

3-CN-C6H4-COOCH3(13531-48-1)
[EPA Substance Registry System]

13531-48-1(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xn
[Risk Statements ]

R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
[Safety Statements ]

S22:Do not breathe dust .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
[RIDADR ]

UN3439
[TSCA ]

TSCA listed
[HazardClass ]

6.1
[HS Code ]

2916399090
Hazard InformationBack Directory
[Chemical Properties]

White crystal
[Uses]

3-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).
[Definition]

ChEBI: Methyl 3-cyanobenzoate is a benzoate ester.
Spectrum DetailBack Directory
[Spectrum Detail]

Methyl 3-cyanobenzoate(13531-48-1)1HNMR
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

methyl 3-cyanobenzoate(13531-48-1)
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