3-(4-Nitrophenyl)propionic acid

C₉H₉NO₄CAS 16642-79-8195.17 g/mol

Open in Covalent MOL file

Carboxylic acid Nitro

Properties

Molecular formula: C₉H₉NO₄
Molar mass: 195.17 g/mol
Exact mass: 195.0532 Da
Melting point: 131 °C
logP: 1.61Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed22.2% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H315 Causes skin irritation77.8% of notifiers
H319 Causes serious eye irritation77.8% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation55.6% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

16642-79-8

SMILES

O=C(O)CCc1ccc([N+](=O)[O-])cc1

InChIKey

VZOPVJNBOQOLPN-UHFFFAOYSA-N

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names

Benzenepropanoic acid, 4-nitro-
Hydrocinnamic acid, p-nitro-
4-Nitrobenzenepropanoic acid
4-Nitrohydrocinnamic acid
p-Nitrohydrocinnamic acid
β-(4-Nitrophenyl)propionic acid
3-(p-Nitrophenyl)propionic acid
3-(4-Nitrophenyl)propanoic acid
NSC 99345
3-(p-Nitrophenyl)propionoic acid

Work with 3-(4-Nitrophenyl)propionic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Nitrobenzenebutanoic acid5600-62-482 % similar (4-Nitrophenyl)acetic acid104-03-074 % similar 1,4-Benzenedipropanoic acid4251-21-263 % similar (4-Nitrophenoxy)acetic acid1798-11-463 % similar 1,2-Bis(4-nitrophenyl)ethane736-30-161 % similar (βS)-β-Amino-4-nitrobenzenebutanoic acid270062-87-861 % similar N-(4-Nitrobenzoyl)-beta-alanine59642-21-660 % similar Mono-4-nitrobenzyl Malonate77359-11-660 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Ethyl-2,3-pyridinedicarboxylic acid102268-15-5 4-Ethyl-3-nitrobenzoic acid103440-95-5 2-Hydroxyhippuric acid16555-77-4 3-(3-Nitrophenyl)propionic acid1664-57-9 2-(4-Nitrophenyl)propionic acid19910-33-9 2-Methyl-3-nitrobenzeneacetic acid23876-15-5 Methyl 3-methyl-4-nitrobenzoate24078-21-5 2-Amino-3-(methoxycarbonyl)benzoic acid253120-47-7

Elsewhere

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