875-51-4 | 4-Bromo-2-nitroaniline

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875-51-4

4-Bromo-2-nitroaniline

Synonyms

4-Bromo-2-nitroaniline
875-51-4
Benzenamine, 4-bromo-2-nitro-
2-Nitro-4-bromoaniline
4-Bromo-o-nitroaniline

Molecular Formula

C₆H₅BrN₂O₂

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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

C₆H₅BrN₂O₂

Iupac Name

4-bromo-2-nitroaniline

Dtp Nci Cas Number

875-51-4

Canonical Smiles

C1=CC(=C(C=C1Br)[N+](=O)[O-])N

StdInChi

InChI=1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2

StdInChiKey

ZCWBZRBJSPWUPG-UHFFFAOYSA-N

Appearance

Brown powder

Molecular Weight

217.02

Exact Mass

215.95344

Average Mass

217.020 Da

Monoisotopic Mass

215.95344

Boiling Point

308.7±22.0 °C at 760 mmHg

Experimental Boiling Point

308.7 °C

Experimental Melting Point

110-114 °C

Flash Point

140.5±22.3 °C

Density

1.8±0.1 g/cm³

Vapour Pressure

0.0±0.7 mmHg at 25°C

Enthalpy of Vaporization

54.9±3.0 kJ/mol

Refractive Index

1.670

Molar Refractivity

44.7±0.3 cm³

Polar Surface Area

71.8 Å²

Polarizability

17.7±0.5 10^-24cm³

Surface Tension

64.3±3.0 dyne/cm

Molar Volume

119.7±3.0 cm³

Experimental Logp

2.152

Acd LogP

2.75

Acd LogD Ph55

2.56

Acd Bcf Ph55

52.28

Acd Koc Ph55

591.05

Acd LogD Ph74

2.56

Acd Bcf Ph74

52.28

Acd Koc Ph74

591.05

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

159

Compound is Canonicalized

Yes

Irritant

Hazard Statements

H302: Harmful if swallowed

Hazard Class

Acute toxicity, oral

Hazard Categories

Category 4, Warning

H315: Causes skin irritation

Hazard Class

Skin corrosion/irritation

Hazard Categories

Category 2, Warning

H317: May cause an allergic skin reaction

Hazard Class

Sensitization, Skin

Hazard Categories

Category 1, 1A, 1B, Warning

H319: Causes serious eye irritation

Hazard Class

Serious eye damage/eye irritation

Hazard Categories

Category 2A, Warning

H335: May cause respiratory irritation

Hazard Class

Specific target organ toxicity, single exposure
Respiratory tract irritation

Hazard Categories

Category 3, 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/...
P261: Avoid breathing dust/fume/gas/mist/vapors/spray.
P272: Contaminated work clothing should not be allowed out of the workplace.
P264+P265: Wash hands [and …] thoroughly after handling. Do not touch eyes.
P271: Use only outdoors or in a well-ventilated area.

Response Statements

P301+P317: IF SWALLOWED: Get medical help.
P330: Rinse mouth.
P302+P352: IF ON SKIN: wash with plenty of water/...
P321: Specific treatment (see ... on this label).
P332+P317: If skin irritation occurs: Get medical help.
P362+P364: Take off contaminated clothing and wash it before reuse.
P333+P313: (Obsolete) IF SKIN irritation or rash occurs: Get medical advice/attention.
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.

Storage Statements

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

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