o-Nitrocumene
Basic information
- CAS
6526-72-3- Standard SMILES
CC(C)c1ccccc1[N+](=O)[O-]- InChIKey
BSMKYQUHXQAVKG-UHFFFAOYSA-N- Molecular formula
- C9H11NO2
- Average molar mass
- 165.19 g/mol
- Monoisotopic mass
- 165.07897859
Names & identifiers
- Preferred name
- o-Nitrocumene
- IUPAC
- 1-nitro-2-propan-2-ylbenzene
- English name
- 2-Nitrocumene
- Molecular formula
- C9H11NO2
- Molecular weight
- 165.19
Names & synonyms
2-Nitrocumeneo-Nitrocumene1-nitro-2-propan-2-ylbenzene1-nitro-2-(propan-2-yl)benzeneCumene, o-nitro-38NGV5BZ8W1-(1-METHYLETHYL)-2-NITROBENZENE2-ISOPROPYL-1-NITROBENZENEEINECS 229-415-7DTXSID80215574RefChem:167279DTXCID10138065
Show more names
2-nitrocelleneCumene,o-nitro-2-Nitrocumene>ORTHO-NITROCUMENE
229-415-7BSMKYQUHXQAVKG-UHFFFAOYSA-N1-Isopropyl-2-nitrobenzene6526-72-32-Isopropylnitrobenzene2-NitroisopropylbenzenenitrocumeneMFCD00039739
Database identifiers
- CAS
6526-72-3- PubChem CID
- 81013
- DTXSID
DTXSID80215574- UNII
- 38NGV5BZ8W
- EC Number
- 229-415-7
- Nikkaji
- J96.529D
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 162
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
LogP3.34
Physicochemical properties
- Melting point
- -9.5 °C · -9.5°C
- Boiling point
- 121 °C · 121°C 20mm
- Density
- 1.09 · 1.09
- refractive index
- 1.522 to · 1.5220 to 1.5260
- storage temp.
- Store at room temperature
- solubility
- Practically insoluble in water, soluble in alcohol and oils.
- form
- clear liquid
- color
- Light yellow to Yellow to Orange
- Odor
- Pungent but sweet herbaceous-green odor of moderate to poor tenacity.
- FDA UNII
- 38 NGV5BZ8W · 38NGV5BZ8W
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2904200090
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-36/37/39
- Hazard statements
- H302+H312+H332
- Precautionary statements
- P501-P261-P270-P271-P264-P280-P362+P364-P301+P312+P330-P302+P352+P312-P304+P340+P312
Chemistry & industry
Applications
Uses2-Nitrocumene has been used in perfume compositions, mainly in soap perfumes, for its power and relative stability and its low cost.
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Related reactions
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Compound notes
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