CAS 70916-89-1|methyl 4-(4-formylphenyl)benzoate|methyl 4-(4-formylphenyl)benzoate|Methyl 4'-formyl[1,1'-biphenyl]-4-carboxylate|4-(4-甲酰苯基)苯甲酸甲酯|4′-Formylbiphenyl-4-carboxylic acid methyl ...

Molecular Formula

C₁₅H₁₂O₃

Molecular Mass

240.25398

Exact Mass

240.07864424

InChI

InChI=1S/C15H12O3/c1-18-15(17)14-8-6-13(7-9-14)12-4-2-11(10-16)3-5-12/h2-10H,1H3

InChIKey

URINKTWOCVLGGR-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1ccc(cc1)c1ccc(cc1)C=O

Isomeric Smiles

O(C(=O)c1ccc(cc1)c1ccc(cc1)C=O)C

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.3364506

LogD (pH = 7.4)

3.3364506

Log P

3.3364506

Molar Refractivity

69.8035

Polarizability

27.605871

Polar Surface Area

43.37

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

4321323

IUPAC Traditional name

methyl 4-(4-formylphenyl)benzoate

IUPAC name

methyl 4-(4-formylphenyl)benzoate

Synonyms

Methyl 4'-formyl[1,1'-biphenyl]-4-carboxylate4-(4-甲酰苯基)苯甲酸甲酯4′-Formylbiphenyl-4-carboxylic acid methyl esterMethyl 4-(4-formylphenyl)benzoate4′-甲酰基联苯-4-羧酸甲酯

CAS Number

70916-89-1

MDL Number

MFCD04039123

PubChem SID

16207841924883729

Storage Warning

Irritant

GHS Pictograms

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

Hazardous to the aquatic environment

Acute hazard, category1

Chronic hazard, categories 1,2

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Safety Statements

26-36/37/39-60-61

Packing Group

German water hazard class

MSDS Link

Download link

GHS Signal Word

Danger

GHS Precautionary statements

P261-P273-P280-P305+P351+P338

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

UN Number

3077

Hazard Class

GHS Hazard statements

H315-H318-H335-H400

RID/ADR

UN 3077 9/PG 3

Risk Statements

37/38-41-50/53

European Hazard Symbols

Irritant (Xi)

Nature polluting (N)

Physical Property

Melting Point

112-116 °C

Product Information

Empirical Formula (Hill Notation)

C15H12O3

Purity

95%

No Data Available

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No Data Available

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Sigma Aldrich

650099

Packaging
1, 5 g in glass bottle

No Data Available

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Academic Data

PubChem

4321323

IUPAC Traditional name

methyl 4-(4-formylphenyl)benzoate

IUPAC name

methyl 4-(4-formylphenyl)benzoate

Synonyms

Methyl 4'-formyl[1,1'-biphenyl]-4-carboxylate4-(4-甲酰苯基)苯甲酸甲酯4′-Formylbiphenyl-4-carboxylic acid methyl esterMethyl 4-(4-formylphenyl)benzoate4′-甲酰基联苯-4-羧酸甲酯

CAS Number

MDL Number

PubChem SID

650099

Packaging
1, 5 g in glass bottle

No Data Available

Click here to submit data

Safety Information