4-Cyanophenylacetic acid

HCID 79587CAS 5462-71-5
Substructure searchFind similar structures

Basic information

Standard SMILES
N#Cc1ccc(CC(=O)O)cc1
InChIKey
WEBXRQONNWEETE-UHFFFAOYSA-N
Molecular formula
C9H7NO2
Average molar mass
161.16 g/mol
Monoisotopic mass
161.04767846

Names & identifiers

Preferred name
4-Cyanophenylacetic acid
IUPAC
2-(4-cyanophenyl)acetic acid
English name
4-Cyanophenylacetic acid
Molecular formula
C9H7NO2
Molecular weight
161.16

Names & synonyms

4-Cyanophenylacetic acid2-(4-cyanophenyl)acetic acid5462-71-5Benzeneacetic acid, 4-cyano-4-Cyanobenzeneacetic acidYJK6AE7K3PNSC-14104EINECS 226-753-7DTXSID00203054NSC 14104RefChem:98657DTXCID00125545
Show more names
4-Cyanophenylacetic acid 97%4-Cyanophenylacetic acid ,98%2-(4-cyanophenyl)ethanoic acid4-Cyanophenylacetic Acid(WX610399)
226-753-7WEBXRQONNWEETE-UHFFFAOYSA-N(4-Cyanophenyl)acetic acid(4-Cyano-phenyl)-acetic acid333406-09-0MFCD06798066(p-Cyanophenyl)acetic acidAcetic acid, (p-cyanophenyl)-

Database identifiers

CAS
5462-71-5
PubChem CID
79587
DTXSID
DTXSID00203054
UNII
YJK6AE7K3P
EC Number
226-753-7
Nikkaji
J210.527F

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
61.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
12

Physicochemical properties

Melting point
150 · 150-154 °C(lit.)
Boiling point
355.2 · 355.2±25.0 °C(Predicted)
Density
1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
solubility
3 · Soluble in CHCl3, THF, dioxane.
pka
3.93 · 3.93±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 75 reports by companies from 5 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, Gloves
wgk
3
ridadr
UN3439
hs_code
29269090
risk_code
22-36/38
Signal word
Warning

Chemistry & industry

Applications · 1 item

Uses4-Cyanophenylacetic acid can be used as a nitrile precursor to synthesize 1,2,4,5-tetrazines by reacting with aliphatic nitriles and hydrazine in the presence of Lewis acid metal catalysts.It can also be used as a reactant to prepare: 4-pyrrolo[1,2-a]quinoxalin-4-ylbenzonitrile by copper-catalyzed reaction with 1-(2-aminoaryl)pyrrole in the presence of 2,2′-bipyridyl as the ligand.4-(1,2-Diphenyl-1H-imidazol-4-yl)benzonitrile by one-pot three-component reaction with N-phenylbenzamidine and nitromethane via activation of C-H and N-H bonds.4-Cyano-N,N-di-2-propen-1-ylbenzeneacetamide by reacting with diallylamine.

Upstream & downstream products

Suppliers50 total

上海策嵘生物科技有限公司[email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Related reactions

46 records
New reaction record

Linked notes

Loading…