31938-07-5 | 3-Bromobenzyl cyanide

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31938-07-5

3-Bromobenzyl cyanide

Synonyms

3-Bromophenylacetonitrile
31938-07-5
3-Bromobenzyl cyanide
2-(3-bromophenyl)acetonitrile
m-Bromobenzyl cyanide

Molecular Formula

C₈H₆BrN

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science

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Additional details

description

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

Molecular Formula

C₈H₆BrN

Iupac Name

2-(3-bromophenyl)acetonitrile

Canonical Smiles

C1=CC(=CC(=C1)Br)CC#N

StdInChi

InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2

StdInChiKey

UUZYFBXKWIQKTF-UHFFFAOYSA-N

Appearance

Colorless Liqiud

Molecular Weight

196.04

Exact Mass

194.96836

Average Mass

196.044 Da

Monoisotopic Mass

194.96836

Boiling Point

286.2±15.0 °C at 760 mmHg

Experimental Boiling Point

275 °C

Experimental Melting Point

25-28 °C

Flash Point

126.9±20.4 °C

Density

1.5±0.1 g/cm³

Vapour Pressure

0.0±0.6 mmHg at 25°C

Enthalpy of Vaporization

52.5±3.0 kJ/mol

Refractive Index

1.573

Molar Refractivity

43.4±0.3 cm³

Polar Surface Area

23.8 Å²

Polarizability

17.2±0.5 10^-24cm³

Surface Tension

45.7±3.0 dyne/cm

Molar Volume

131.8±3.0 cm³

Experimental Logp

1.273

Acd LogP

2.22

Acd LogD Ph55

2.56

Acd Bcf Ph55

52.29

Acd Koc Ph55

591.11

Acd LogD Ph74

2.56

Acd Bcf Ph74

52.29

Acd Koc Ph74

591.11

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

147

Compound is Canonicalized

Yes

Irritant

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

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.

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.

Storage Statements

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

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