62-23-7

Product Name: 4-Nitrobenzoic acid

Formula: C7H5NO4

Synonyms: 4-Nitrobenzoic acid;Benzocaine impurity E (PhEur)

Inquiry

CHEMICAL AND PHYSICAL PROPERTIES SAFETY INFORMATION COMPUTED DESCRIPTORS PRODUCT INTRODUCTION RELATED SUPPLIERS

CHEMICAL AND PHYSICAL PROPERTIES

Physical Description	P-nitrobenzoic acid appears as odorless pale yellow crystals. (NTP, 1992)
Color/Form	Monoclinic leaf from water crystallization
Boiling Point	Sublimes (NTP, 1992)
Melting Point	468 °F (NTP, 1992)
Flash Point	396 °F (NTP, 1992)
Solubility	less than 1 mg/mL at 79 °F (NTP, 1992)
Density	1.55 at 90 °F (NTP, 1992) - Denser than water; will sink
Vapor Pressure	0.00000253 [mmHg]
LogP	log Kow = 1.89
Autoignition Temperature	300 °C
Decomposition	When heat to decomposition it emits toxic fumes of /nitrogen oxides/.
Heat of Combustion	3881 kJ/mol
pH	pH = 2.80
Ionization Efficiency	Negative
Dissociation Constants	pKa = 3.44
Kovats Retention Index	1543
Other Experimental Properties	Heat of fusion = 37.02 kJ/mol; heat of fusion = 37.02 kJ/mol
Chemical Classes	Nitrogen Compounds -> Nitrobenzoic Acids

SAFETY INFORMATION

Signal word	Warning
Pictogram(s)	Exclamation Mark Irritant GHS07 Health Hazard GHS08
GHS Hazard Statements	H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H341:Germ cell mutagenicity H351:Carcinogenicity
Precautionary Statement Codes	P202:Do not handle until all safety precautions have been read and understood. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P308+P313:IF exposed or concerned: Get medical advice/attention.

COMPUTED DESCRIPTORS

Molecular Weight	167.12 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	167.02185764 g/mol
Monoisotopic Mass	167.02185764 g/mol
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	190
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

PRODUCT INTRODUCTION

description

4-nitrobenzoic acid is a nitrobenzoic acid with the nitro group at the 4-position. It is functionally related to benzoic acid. It is a conjugate acid of a 4-nitrobenzoate.