Nitrocyclohexane

HCID 14285

Basic information

CAS
1122-60-7
Standard SMILES
O=[N+]([O-])C1CCCCC1
InChIKey
NJNQUTDUIPVROZ-UHFFFAOYSA-N
Molecular formula
C6H11NO2
Average molar mass
129.16 g/mol
Monoisotopic mass
129.07897859

Overview

Nitrocyclohexane is a colorless liquid. (EPA, 1998)

Names & identifiers

Preferred name
Nitrocyclohexane
IUPAC
nitrocyclohexane
English name
Nitrocyclohexane
Molecular formula
C6H11NO2
Molecular weight
129.16

Names & synonyms

NITROCYCLOHEXANECyclohexane, nitro-1-nitrocyclohexaneCCRIS 7162HSDB 6414EINECS 214-354-0NSC 66277UNII-LL1X024M73BRN 0907243AI3-14828LL1X024M73NSC-66277
Show more names
NSC66277ai3-14828[qr]nitro-cyclohexanNitrocyclohexane>HEXAHYDRONITROBENZENE
DTXSID6061529CHEBI:741644-05-00-00081 (Beilstein Handbook Reference)Cyclohexane, nitroRefChem:166088DTXCID7033284214-354-0NJNQUTDUIPVROZ-UHFFFAOYSA-N

Database identifiers

CAS
1122-60-7
PubChem CID
14285
DTXSID
DTXSID6061529
ChEMBL
CHEMBL4590012
ChEBI
CHEBI:74164
UNII
LL1X024M73
EC Number
214-354-0
Nikkaji
J72.712A

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
45.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
9

Experimental & physicochemical properties

Chemical Classes · 2 items

Nitrogen Compounds -> Nitros, Aliphatic

Flammable agents - 2nd degree

SpringerMaterials PropertiesChemical shift
Density · 3 items

1.061 at 68 °F (EPA, 1998) - Denser than water; will sink

1.0610 at 20 °C/4 °C

1.0610 @ 20°C

SolubilitySol in alcohol, ligroin
Boiling Point · 3 items

401.9 °F at 768 mmHg (EPA, 1998)

205.5 °C at 768 mm Hg

205.5 °C @760 [mm Hg]

Melting Point · 3 items

-29 °F (EPA, 1998)

Freezing point: -34 °C

-34 °C

Physicochemical properties

Melting point
34 °C · −34 °C(lit.)
Boiling point
205.5 · 205.5-206 °C768 mm Hg(lit.)
Density
1.061 g/mL · 1.061 g/mL at 25 °C(lit.)
vapor density
4.46 · 4.46 (vs air)
vapor pressure
768 mm · 768 mm Hg ( 205 °C)
refractive index
20 · n20/D 1.462(lit.)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
DOT LabelPoison Inhalation Hazard
Fire HazardsExcerpt from ERG Guide 151 [Substances - Toxic (Non-Combustible)]:
Health HazardsExcerpt from ERG Guide 151 [Substances - Toxic (Non-Combustible)]:
Hazards Summary · 1 item

No reports of human poisoning cases found; Causes seizures and liver injury in animal studies; [HSDB] At lethal concentrations, inhalation causes excitement, somnolence, muscle contractions, and fatty liver degeneration in mice; Causes convulsions in rats after feeding lethal doses; [RTECS] A strong oxidizing agent; [CAMEO] Highly toxic by inhalation; Effects in high-dose animal studies include convulsions; An irritant; [MSDSonline]

Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic

Safety & protection

Fire Fighting · 1 item

(Non-Specific -- Poisonous Liquid, n.o.s.) Move container from fire area if you can do it without risk. Keep unnecessary people away; isolate hazard area and deny entry. Stay upwind; keep out of low areas. Wear positive pressure breathing apparatus and special protective clothing.

First AidNote: No information on specific clinical effects of exposure was available.
Nonfire Spill Response(Non-Specific -- Poisonous Liquid, n.o.s.) Do not touch spilled material; stop leak if you can do so without risk. Use water spray to reduce vapors. Absorb small spills with sand or other noncombustible absorbent materials.
Disposal Methods · 1 item

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Isolation and EvacuationExcerpt from ERG Guide 151 [Substances - Toxic (Non-Combustible)]:
Protective Action Criteria (PAC) · 3 items

0.026 [ppm]

0.28 [ppm]

7.4 [ppm]

Toxicology

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Toxicity DataLCLo (rat) = 172 ppm/4h

Safety data

wgk
3
tsca
TSCA listed
rtecs
GV6600000
ridadr
UN 3382 6.1/PG 1
hs_code
29049090
risk_code
23/24/25-36/37/38

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationCyclohexane, nitro-: ACTIVE
Applications · 2 items

UsesNitrocyclohexane is an important chemical intermediate and organic solvent. Due to its unique reactivity and physicochemical properties, it has become an important raw material in the fields of pharmaceuticals, surfactants, solvents, lubricants and emulsifiers, and can produce nearly two thousand derivatives.

General DescriptionColorless liquid.

Upstream & downstream products

Suppliers45 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

Additional notes

DefinitionChEBI: A C-nitro compound that is cyclohexane in which a single hydrogen is replaced by a nitro group.

Related reactions

25 records

Compound notes

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