CAS 68301-77-9|2-amino-6-chloro-4-oxo-4H-chromene-3-carbaldehyde|2-amino-6-chloro-4-oxo-4H-chromene-3-carboxaldehyde|2-amino-6-chloro-4-oxochromene-3-carbaldehyde|2-Amino-6-chloro-4-oxo-4H-1-benzopy...

Molecular Formula

C₁₀H₆ClNO₃

Molecular Mass

223.61254

Exact Mass

223.00362074

InChI

InChI=1S/C10H6ClNO3/c11-5-1-2-8-6(3-5)9(14)7(4-13)10(12)15-8/h1-4H,12H2

InChIKey

GCFVPLUXLQEQJX-UHFFFAOYSA-N

Canonic Smiles

O=Cc1c(N)oc2c(c1=O)cc(cc2)Cl

Isomeric Smiles

o1c(c(c(=O)c2cc(ccc12)Cl)C=O)N

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.2009449

LogD (pH = 7.4)

1.2009526

Log P

1.2009528

Molar Refractivity

64.1778

Polarizability

20.612257

Polar Surface Area

69.39

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

689030

IUPAC name

2-amino-6-chloro-4-oxo-4H-chromene-3-carbaldehyde

Synonyms

2-amino-6-chloro-4-oxo-4H-chromene-3-carboxaldehyde2-Amino-6-chloro-4-oxo-4H-1-benzopyran-3-carboxaldehyde2-氨基-6-氯-3-甲酰色酮2-氨基-6-氯-4-氧代-4H-1-苯并吡喃-3-甲醛2-Amino-6-chloro-3-formylchromone

IUPAC Traditional name

2-amino-6-chloro-4-oxochromene-3-carbaldehyde

MDL Number

MFCD00139140

PubChem SID

16207208824865078

CAS Number

68301-77-9

Product Information

Purity

97%

Empirical Formula (Hill Notation)

C10H6ClNO3

Safety Information

MSDS Link

Download link

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

Irritant (Xi)

dust mask type N95 (US), Eyeshields, Gloves

Warning

H315-H319-H335

P261-P305+P351+P338

36/37/38

26-36

Physical Property

>300 °C(lit.)

No Data Available

Click here to submit data

No Data Available

Click here to submit data

Sigma Aldrich

402354

Packaging
1 g in glass bottle

No Data Available

Click here to submit data

Academic Data

PubChem

689030

IUPAC name

2-amino-6-chloro-4-oxo-4H-chromene-3-carbaldehyde

Synonyms

IUPAC Traditional name

2-amino-6-chloro-4-oxochromene-3-carbaldehyde

MDL Number

PubChem SID

CAS Number

402354

Packaging
1 g in glass bottle

No Data Available

Click here to submit data

Product Information

Purity

97%

Empirical Formula (Hill Notation)

C10H6ClNO3

Safety Information

MSDS Link

Download link

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

Irritant (Xi)

dust mask type N95 (US), Eyeshields, Gloves

Warning

H315-H319-H335

P261-P305+P351+P338

36/37/38

26-36

Physical Property

>300 °C(lit.)

Molecule

ID:84972