3-(1-Cyanoethyl)benzoic acid
Basic information
- CAS
5537-71-3- Standard SMILES
CC(C#N)c1cccc(C(=O)O)c1- InChIKey
IRYIYPWRXROPSX-UHFFFAOYSA-N- Molecular formula
- C10H9NO2
- Average molar mass
- 175.18 g/mol
- Monoisotopic mass
- 175.06332853
Overview
3-(1-cyanoethyl)benzoic acid is benzoic acid meta-substituted with a 1-cyanoethyl group.
Names & identifiers
- Preferred name
- 3-(1-Cyanoethyl)benzoic acid
- IUPAC
- 3-(1-cyanoethyl)benzoic acid
- English name
- m-(1-Cyanoethyl)benzoic acid
- Molecular formula
- C10H9NO2
- Molecular weight
- 175.18
Names & synonyms
3-(1-Cyanoethyl)benzoic acid5537-71-3m-(1-Cyanoethyl)benzoic acidBenzoic acid, 3-(1-cyanoethyl)-UNII-3PN2M0G40N3PN2M0G40N2-(3-carboxyphenyl)propionitrile2-(3-carboxyphenyl)propiononitrileEINECS 226-897-0NSC-1139923-(1-Cyanethyl)benzoesaeuremeta-(1-cyanoethyl)benzoic acid
Show more names
CEBA3-(1-CyanoethyLCyano Ethyl benzoic ac3-(1-Cyanoethyl)benzoic3-Dimethylglutaric acid3-DimethylpentanedioateCyano Ethyl benzoic acidm-(1-Cyanethyl)benzoesure3-(1-Cyanethyl)benzoicacid
acide 3-(1-cyanoethyl)benzoiqueCHEBI:851312-(3-carboxyphenyl)propanenitrileEC 226-897-0DF-2107YNSC 1139923-[(1RS)-1-Cyanoethyl]benzoic AcidKETOPROFEN IMPURITY G [EP IMPURITY]
Database identifiers
- CAS
5537-71-3- PubChem CID
- 98370
- DTXSID
DTXSID60863557- ChEBI
CHEBI:85131- UNII
- 3PN2M0G40N
- EC Number
- 226-897-0
- Nikkaji
- J210.583G
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Melting point
- 145 · 145-148 °C (lit.)
- Boiling point
- 355.8 · 355.8±25.0 °C(Predicted)
- Density
- 1.204 · 1.204±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.96 · 3.96±0.10(Predicted)
- color
- White to Off-White
- InChI
- InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)
- InChIKey
- IRYIYPWRXROPSX-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(C(C#N)C)=C1
- CAS DataBase Reference
- 5537 · 5537-71-3(CAS DataBase Reference)
- FDA UNII
- 3 PN2M0G40N · 3PN2M0G40N
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 24 · NA.24
- Symbol(GHS)
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
Danger
H302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 15-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11613
Hazard Classes and CategoriesAcute Tox. 4 (95.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 2926907090
- risk_code
- 22-41-43
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39-36/37/38
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H317-H318
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Sens. 1
Chemistry & industry
Applications
Uses3-(1-Cyanoethyl)benzoic Acid is a intermediate for the synthetic preparation of various pharmaceutical compounds. 3-(1-Cyanoethyl)benzoic Acid was used in studies examining the enantioselectivity of n itrile hydratases.
Uses3-(1-Cyanoethyl)benzoic acid was used in screening of cobalt containing nitrile hydratases for their enantioselectivity towards wide range of chiral nitriles.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Benzoic acid meta-substituted with a 1-cyanoethyl group.
Suppliers
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Related reactions
12 records
Compound notes
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