3-Nitrotoluene

C₇H₇NO₂CAS 99-08-1137.14 g/mol

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Properties

Molecular formula: C₇H₇NO₂
Molar mass: 137.14 g/mol
Exact mass: 137.0477 Da
Density: 1.1581 g/mL (at 20 °C)
Melting point: 15.5 °C
Boiling point: 231.9 °C
Flash point: 106 °C (closed cup)
Water solubility: 500 mg/L (30 °C)
logP: 1.90Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled65.8% of notifiers
H301 Toxic if swallowed94.3% of notifiers
H311 Toxic in contact with skin98.7% of notifiers
H331 Toxic if inhaled93.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure30.4% of notifiers
H411 Toxic to aquatic life with long lasting effects74.1% of notifiers

Aggregated from 158 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

99-08-1

SMILES

Cc1cccc([N+](=O)[O-])c1

InChIKey

QZYHIOPPLUPUJF-UHFFFAOYSA-N

InChI

InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3

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Names and synonyms

11 names

Benzene, 1-methyl-3-nitro-
Toluene, m-nitro-
1-Methyl-3-nitrobenzene
m-Methylnitrobenzene
MNT
3-Methylnitrobenzene
3-Methyl-1-nitrobenzene
m-Mononitrotoluene
m-Nitrotoluene
NSC 9578
1-Nitro-3-methylbenzene

Reactions

m-NITROTOLUENE (Toluene, m-nitro-)product

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 99-08-1. Each row opens the sheet with its composition and PDF.

3-Nitrotoluene 99 %Fisher Scientific Company · 2025-12-18

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Work with 3-Nitrotoluene

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Dinitrobenzene99-65-069 % similar 1,3-Dimethyl-5-nitrobenzene99-12-764 % similar 3-Nitrobiphenyl2113-58-861 % similar Bis(3-nitrophenyl) disulfide537-91-761 % similar Nitrobenzene98-95-359 % similar 4-Nitrotoluene99-99-059 % similar 3-Nitrochlorobenzene121-73-358 % similar 1-Fluoro-3-nitrobenzene402-67-558 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Anthranilic acid118-92-3 Benzodioxol-5-amine14268-66-7 4-Aminobenzoic acid150-13-0 3-Acetoxypyridine17747-43-2 5-Methoxypicolinaldehyde22187-96-8 Methyl picolinate2459-07-6 Methyl isonicotinate2459-09-8 4-Pyridineacetic acid28356-58-3

Elsewhere

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