4-Methyl-3-nitrobenzoyl chloride

C₈H₆ClNO₃CAS 10397-30-5199.59 g/mol

Open in Covalent MOL file

Acyl halide Nitro

Properties

Molecular formula: C₈H₆ClNO₃
Molar mass: 199.59 g/mol
Exact mass: 199.0036 Da
Melting point: 11 °C
Boiling point: 139–140 °C (at 2 Torr)
logP: 2.28Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number

10397-30-5

SMILES

Cc1ccc(C(=O)Cl)cc1[N+](=O)[O-]

InChIKey

DXMHBBURYDVYAI-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNO3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3

Weigh it out

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

Names and synonyms

5 names

Benzoyl chloride, 4-methyl-3-nitro-
p-Toluoyl chloride, 3-nitro-
2-Nitrotoluene-4-carbonyl chloride
3-Nitro-4-methylbenzoyl chloride
3-Nitro-p-toluoyl chloride

Work with 4-Methyl-3-nitrobenzoyl chloride

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-Chloro-3-nitrobenzoyl chloride38818-50-768 % similar 3'-Nitro-4'-methylacetophenone5333-27-767 % similar 4-Methyl-3-nitrobenzoic acid96-98-065 % similar Methyl 3-nitro-4-methylbenzoate7356-11-862 % similar 4-Methyl-3-nitrobenzamide19013-11-760 % similar 3,4-Dimethylbenzoyl chloride21900-23-258 % similar 4-Bromo-1-methyl-2-nitrobenzene60956-26-556 % similar 4-Chloro-1-methyl-2-nitrobenzene89-59-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2′-Chloro-5′-nitroacetophenone23082-50-0 1-(4-Chloro-3-nitrophenyl)ethanone5465-65-6 2'-Chloro-4'-nitroacetophenone67818-41-1

Elsewhere

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