CAS 1173097-47-6|α-Cyano-4-hydroxycinnamic acid-d7|2-cyano-3-{4-[(2H)oxy](2H4)phenyl}(2H)prop-2-en(2H)oic acid|2-cyano-3-{4-[(2H)ox...

Molecular Formula

C₁₀H₇NO₃

Molecular Mass

189.16748

Exact Mass

189.04259309

InChI

InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5-

InChIKey

AFVLVVWMAFSXCK-YVMONPNESA-N

Canonic Smiles

N#C/C(=C/c1ccc(cc1)O)/C(=O)O

Isomeric Smiles

c1cc(ccc1/C=C(/C#N)\C(=O)O)O

JChem

Acid pKa

2.3885844

H Acceptors

H Donor

LogD (pH = 5.5)

-1.3273188

LogD (pH = 7.4)

-1.9034323

Log P

1.6443796

Molar Refractivity

50.0944

Polarizability

18.855902

Polar Surface Area

81.32

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

α-Cyano-4-hydroxycinnamic acid-d7

IUPAC Traditional name

2-cyano-3-{4-[(²H)oxy](²H₄)phenyl}(²H)prop-2-en(²H)oic acid

IUPAC name

2-cyano-3-{4-[(²H)oxy](²H₄)phenyl}(²H)prop-2-en(²H)oic acid

CAS Number

MDL Number

PubChem SID

PubChem CID

Safety Information

GHS Pictograms

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

Risk Statements

36/37/38

GHS Signal Word

Warning

European Hazard Symbols

Irritant (Xi)

GHS Hazard statements

H315-H319-H335

Safety Statements

26-36

MSDS Link

Download link

GHS Precautionary statements

P261-P305+P351+P338

German water hazard class

Product Information

Isotopic Purity

97 atom % D

Linear Formula

DOC6D4CD=C(CN)CO2D

Purity

97% (CP)

Mol. Weight

mol wt 196.00 by atom % calculation

Physical Property

Melting Point

250-253 °C (dec.)(lit.)

Mass Shift

M+7

No Data Available

Click here to submit data

No Data Available

Click here to submit data

Sigma Aldrich

595667

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Commercial Catalog

Academic Data

Synonyms

α-Cyano-4-hydroxycinnamic acid-d7

IUPAC Traditional name

2-cyano-3-{4-[(²H)oxy](²H₄)phenyl}(²H)prop-2-en(²H)oic acid

IUPAC name

2-cyano-3-{4-[(²H)oxy](²H₄)phenyl}(²H)prop-2-en(²H)oic acid

CAS Number

MDL Number

PubChem SID

PubChem CID

Safety Information

GHS Pictograms

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

Risk Statements

36/37/38

GHS Signal Word

Warning

European Hazard Symbols

Irritant (Xi)

GHS Hazard statements

H315-H319-H335

Safety Statements

26-36

MSDS Link

Download link

GHS Precautionary statements

P261-P305+P351+P338

German water hazard class

Product Information

Isotopic Purity

97 atom % D

Linear Formula

DOC6D4CD=C(CN)CO2D

Purity

97% (CP)

Mol. Weight

mol wt 196.00 by atom % calculation

Physical Property

Melting Point

250-253 °C (dec.)(lit.)

Mass Shift

M+7

Sigma Aldrich

595667

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Molecule

ID:134619