3-(4-Nitrophenyl)propanoic acid

HCID 85526CAS 16642-79-8

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)CCc1ccc([N+](=O)[O-])cc1
InChIKey: VZOPVJNBOQOLPN-UHFFFAOYSA-N
Molecular formula: C9H9NO4
Average molar mass: 195.17 g/mol
Monoisotopic mass: 195.05315777

Names & identifiers

Preferred name: 3-(4-Nitrophenyl)propanoic acid
IUPAC: 3-(4-nitrophenyl)propanoic acid
English name: 3-(4-Nitrophenyl)propanoic acid
Molecular formula: C9H9NO4
Molecular weight: 195.17

Names & synonyms

3-(4-nitrophenyl)propanoic acid3-{4-nitrophenyl}propanoic acidRefChem:493372672-244-116642-79-83-(4-nitrophenyl)propionic acidBenzenepropanoic acid, 4-nitro-MFCD001268343-(4-nitrophenyl)-propionic acid3-(4-Nitrophenyl) propionic acid3-(p-nitrophenyl)propanoic acidp-nitrohydrocinnamic acid

Show more names

3-(4-NITROPHENYL)PROPIONIC4-Nitrobenzenepropionic acid4-Nitrobenzenepropanoic acidBenzenepropanoic acid, 4-?nitro-3-(4-Nitrophenyl)propionicAcid>3-(4-Nitrophenyl)propionicacid,96%

NSC99345p-Nitrohydrozimtsaure4-Nitrohydrocinnamic Acidpara-Nitrohyrocinnamic acidPara-Nitrohydrocinnamic acidNCIOpen2_001929Oprea1_686058SCHEMBL350869

Database identifiers

CAS: 16642-79-8
PubChem CID: 85526
DTXSID: DTXSID90168103
ChEMBL: CHEMBL1774699
ChEBI: CHEBI:90321
EC Number: 672-244-1
Nikkaji: J76.666F

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 215

Physicochemical properties

Melting point: 167 · 167-170°C
Boiling point: 331.83 °C · 331.83°C (rough estimate)
Density: 1.3544 · 1.3544 (rough estimate)
refractive index: 1.57 · 1.5700 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 4.47 · 4.47(at 25℃)
form: solid
color: yellow
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)
InChIKey: VZOPVJNBOQOLPN-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=C([N+]([O-])=O)C=C1
CAS DataBase Reference: 16642 · 16642-79-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38-20/21/22
Safety Statements: 26 · 26-36/37/39
Hazard Note: Harmful
HS Code: 29163990 · 29163990

Safety & regulation

Safety data

hs_code: 29163990
risk_code: 22-36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-36/37/39
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesIt is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.

Upstream & downstream products

Upstream raw materials

Downstream products

Benzenepropanoic acid, 4-nitro-, 1,1-dimethylethyl ester 3-(4-Nitrophenyl)propionyl chloride

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

Additional notes

DefinitionChEBI: A monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogen at the para position of the phennyl group has been replaced by a nitro group.