1074-98-2 | 3-Methyl-4-nitropyridine 1-oxide

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1074-98-2

3-Methyl-4-nitropyridine 1-oxide

Synonyms

1074-98-2
3-Methyl-4-nitropyridine N-oxide
3-Methyl-4-nitropyridine 1-oxide
4-NITRO-3-PICOLINE N-OXIDE
3-Methyl-4-nitropyridine-N-oxide

Molecular Formula

C₆H₆N₂O₃

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science

Identifying information of the product such as name, CAS number, structure or description

Additional details

description

Approx. quantity, purity, specifications, monthly order or one-off etc

Molecular Formula

C₆H₆N₂O₃

Iupac Name

3-methyl-4-nitro-1-oxidopyridin-1-ium

Dtp Nci Cas Number

1074-98-2

Canonical Smiles

CC1=C(C=C[N+](=C1)[O-])[N+](=O)[O-]

StdInChi

InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3

StdInChiKey

SSOURMYKACOBIV-UHFFFAOYSA-N

Appearance

Not Available

Molecular Weight

154.12

Exact Mass

154.03784206

Average Mass

140.097 Da

Monoisotopic Mass

154.03784206

Boiling Point

397.2±15.0 °C at 760 mmHg

Experimental Boiling Point

397.2 °C

Experimental Melting Point

161 °C

Flash Point

194.0±20.4 °C

Density

1.4±0.1 g/cm³

Vapour Pressure

0.0±0.9 mmHg at 25°C

Enthalpy of Vaporization

62.2±3.0 kJ/mol

Refractive Index

1.601

Molar Refractivity

33.5±0.5 cm³

Polar Surface Area

71.3 Å²

Polarizability

13.3±0.5 10^-24cm³

Surface Tension

65.2±7.0 dyne/cm

Molar Volume

97.8±7.0 cm³

Experimental Logp

-0.081

xLogP3AA

0.1

Acd LogP

-0.55

Acd LogD Ph55

-0.83

Acd Bcf Ph55

1.00

Acd Koc Ph55

8.40

Acd LogD Ph74

-0.83

Acd Bcf Ph74

1.00

Acd Koc Ph74

8.40

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Heavy Atom Count

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently Bonded Unit Count

H Bond Acceptors

H Bond Donors

Freely Rotating Bonds

Rule of 5 Violations

Formal Charge

Complexity

156

Compound is Canonicalized

Yes

Irritant

Health Hazard

Hazard Statements

H302: Harmful if swallowed

Hazard Class

Acute toxicity, oral

Hazard Categories

Category 4, Warning

H312: Harmful in contact with skin

Hazard Class

Acute toxicity, dermal

Hazard Categories

Category 4, Warning

H315: Causes skin irritation

Hazard Class

Skin corrosion/irritation

Hazard Categories

Category 2, Warning

H319: Causes serious eye irritation

Hazard Class

Serious eye damage/eye irritation

Hazard Categories

Category 2A, Warning

H332: Harmful if inhaled

Hazard Class

Acute toxicity, inhalation

Hazard Categories

Category 4, Warning

H335: May cause respiratory irritation

Hazard Class

Specific target organ toxicity, single exposure
Respiratory tract irritation

Hazard Categories

Category 3, Warning

H351: Suspected of causing cancer

Hazard Class

Carcinogenicity

Hazard Categories

Category 2, Warning

Precautionary Statements

General Statements

P101: If medical advice is needed, have product container or label at hand.
P102: Keep out of reach of children.
P103: Read carefully and follow all instructions.

Disposal Statements

P501: Dispose of contents/container to ...

Prevention Statements

P264: Wash hands [and …] thoroughly after handling.
P270: Do not eat, drink or smoke when using this product.
P280: Wear protective gloves/protective clothing/eye protection/face protection/hearing protection/...
P264+P265: Wash hands [and …] thoroughly after handling. Do not touch eyes.
P261: Avoid breathing dust/fume/gas/mist/vapors/spray.
P271: Use only outdoors or in a well-ventilated area.
P203: Obtain, read and follow all safety instructions before use.

Response Statements

P301+P317: IF SWALLOWED: Get medical help.
P330: Rinse mouth.
P302+P352: IF ON SKIN: wash with plenty of water/...
P317: Get emergency medical help.
P321: Specific treatment (see ... on this label).
P362+P364: Take off contaminated clothing and wash it before reuse.
P332+P317: If skin irritation occurs: Get medical help.
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do - continue rinsing.
P337+P317: If eye irritation persists: Get medical help.
P304+P340: IF INHALED: Remove person to fresh air and keep comfortable for breathing.
P319: Get medical help if you feel unwell.
P318: if exposed or concerned, get medical advice.

Storage Statements

P403+P233: Store in a well-ventilated place. Keep container tightly closed.
P405: Store locked up.

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