CAS 46406-87-5 2-(4-Nitrophenyl)butyric acid (HCID 24047)

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Basic information

CAS: 46406-87-5
Standard SMILES: CCC(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIKey: XBGNOMBPRQVJSR-UHFFFAOYSA-N
Molecular formula: C10H11NO4
Average molar mass: 209.2 g/mol
Monoisotopic mass: 209.06880783

Names & identifiers

Preferred name: 2-(4-Nitrophenyl)butyric acid
IUPAC: 2-(4-nitrophenyl)butanoic acid
English name: 2-(4-Nitrophenyl)butyric acid
Molecular formula: C10H11NO4
Molecular weight: 209.2

Names & synonyms

2-(4-Nitrophenyl)butyric acidRefChem:458241231-256-37463-53-82-(4-nitrophenyl)butanoic acid2-(p-Nitrophenyl)butyric acidMFCD00156935NSC 68215EINECS 231-256-3alpha-Ethyl-4-nitrobenzeneacetic acidNSC 404387Benzeneacetic acid, alpha-ethyl-4-nitro-

Show more names

YD-SM201Indobufen Impurity 13A-ETHYL-4-NITROBENZONIC ACID2-(p-nitrophenyl)butyricacid2-(p-nitrophenyl)-butyricaci2-(4-nitrophenyl)butyric aci2-(4-NITROPLENYL)BUTYRIC ACIDα-(p-Nitro-phenyl)butyric acid

46406-87-52-(4-Nitrophenyl)butanoicacid(S)-2-(4-Nitrophenyl)butanoic AcidBUTYRIC ACID, 2-(p-NITROPHENYL)-4-nitrophenylbutyric acid4-nitrophenylbutanoic acidp-nitrophenyl-butanoic acidSCHEMBL135650

Database identifiers

CAS: 46406-87-5、7463-53-8
PubChem CID: 24047
DTXSID: DTXSID701033429

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 240

Physicochemical properties

Melting point: 122 · 122-123 °C
Boiling point: 371.2 · 371.2±25.0 °C(Predicted)
Density: 1.287 · 1.287±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 3.91 · 3.91±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)
InChIKey: XBGNOMBPRQVJSR-UHFFFAOYSA-N
SMILES: C(O)(=O)C(C1=CC=C([N+]([O-])=O)C=C1)CC
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501