| Identification | More | [Name]
m-(1-Cyanoethyl)benzoic acid | [CAS]
5537-71-3 | [Synonyms]
3-(1-CYANOETHYL)BENZOIC ACID
m-(1-Cyanoethyl)benzoic acid
3-(1-cyanoethyl)-benzoicaci
3-(1-Cyanoethyl)benzolcacid
3-(1-Cyanoethyl)benzoophenone
Cyano Ethyl benzoic acid
3-(1-Cyanoethyl)benzoic | [EINECS(EC#)]
226-897-0 | [Molecular Formula]
C10H9NO2 | [MDL Number]
MFCD00002520 | [Molecular Weight]
175.18 | [MOL File]
5537-71-3.mol |
| Chemical Properties | Back Directory | [Melting point ]
145-148 °C (lit.) | [Boiling point ]
355.8±25.0 °C(Predicted) | [density ]
1.204±0.06 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
DMSO (Slightly), Methanol (Slightly) | [form ]
Solid | [pka]
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]
5537-71-3(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xn | [Risk Statements ]
R22:Harmful if swallowed.
R41:Risk of serious damage to eyes.
R43:May cause sensitization by skin contact. | [Safety Statements ]
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 . | [WGK Germany ]
3
| [HS Code ]
2926907090 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Acute Tox. 4 Oral
Eye Dam. 1
Skin Sens. 1 |
| Hazard Information | Back Directory | [Uses]
3-(1-Cyanoethyl)benzoic acid was used in screening of cobalt containing nitrile hydratases for their enantioselectivity towards wide range of chiral nitriles. | [Uses]
3-(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. | [Definition]
ChEBI: Benzoic acid meta-substituted with a 1-cyanoethyl group. |
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