14389-86-7 | 2-Benzyloxybenzoic acid

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14389-86-7

2-Benzyloxybenzoic acid

Synonyms

2-Benzyloxybenzoic acid
2-(benzyloxy)benzoic acid
14389-86-7
Benzoic acid, 2-(phenylmethoxy)-
MFCD00051940

Molecular Formula

C₁₄H₁₂O₃

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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

C₁₄H₁₂O₃

Iupac Name

2-phenylmethoxybenzoic acid

Canonical Smiles

C1=CC=C(C=C1)COC2=CC=CC=C2C(=O)O

StdInChi

InChI=1S/C14H12O3/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)

StdInChiKey

GMOYUTKNPLBTMT-UHFFFAOYSA-N

Appearance

Not Available

Molecular Weight

228.24

Exact Mass

228.078644241

Average Mass

228.243 Da

Monoisotopic Mass

228.078644241

Boiling Point

397.6±17.0 °C at 760 mmHg

Experimental Melting Point

76-78 °C

Flash Point

152.9±14.4 °C

Density

1.2±0.1 g/cm³

Vapour Pressure

0.0±1.0 mmHg at 25°C

Enthalpy of Vaporization

68.3±3.0 kJ/mol

Refractive Index

1.606

Molar Refractivity

64.3±0.3 cm³

Polar Surface Area

46.5 Å²

Polarizability

25.5±0.5 10^-24cm³

Surface Tension

50.7±3.0 dyne/cm

Molar Volume

186.7±3.0 cm³

Experimental Logp

1.892

Acd LogP

3.15

Acd LogD Ph55

1.76

Acd Bcf Ph55

4.21

Acd Koc Ph55

25.84

Acd LogD Ph74

0.71

Acd Bcf Ph74

1.00

Acd Koc Ph74

2.26

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

246

Compound is Canonicalized

Yes

Irritant

Environment

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

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

H400: Very toxic to aquatic life

Hazard Class

Hazardous to the aquatic environment, acute hazard

Hazard Categories

Category 1, 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.
P273: Avoid release to the environment.

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.
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.
P391: Collect spillage.

Storage Statements

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

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