CAS 5735-53-5|3,4-Dihydro-2H-1,4-benzoxazine|3,4-dihydro-2H-1,4-benzoxazine|3,4-dihydro-2H-1,4-benzoxazine|3,4-Dihydro-2H-1,4-benzoxazine|2H-1,4-Benzoxazine, 3,4-dihydro-|Benzomorpholine

Molecular Formula

C₈H₉NO

Molecular Mass

135.16316

Exact Mass

135.06841391

InChI

InChI=1S/C8H9NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2

InChIKey

YRLORWPBJZEGBX-UHFFFAOYSA-N

Canonic Smiles

C1CNc2c(O1)cccc2

Isomeric Smiles

N1c2c(cccc2)OCC1

JChem

Acid pKa

19.211197

H Acceptors

H Donor

LogD (pH = 5.5)

1.0772715

LogD (pH = 7.4)

1.1163065

Log P

1.1168277

Molar Refractivity

40.746

Polarizability

15.097654

Polar Surface Area

21.26

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

585096

IUPAC Traditional name

3,4-dihydro-2H-1,4-benzoxazine

IUPAC name

3,4-dihydro-2H-1,4-benzoxazine

Synonyms

3,4-Dihydro-2H-1,4-benzoxazine3,4-Dihydro-2H-1,4-benzoxazine2H-1,4-Benzoxazine, 3,4-dihydro-Benzomorpholine

CAS Number

5735-53-5

MDL Number

MFCD02181098

PubChem SID

162042478

Physical Property

Boiling Point

85°C/1mm

85 °C @ 1 mBar

85°C/1mm

Hydrophobicity(logP)

1.66

Safety Information

Storage Warning

Irritant/Keep Cold/Light Sensitive

Storage Condition

Store under N2

Risk Statements

36/37/38

Safety Statements

26-37-60

GHS Hazard statements

H315-H319-H335

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

European Hazard Symbols

Irritant (Xi)

TSCA Listed

否

GHS Precautionary statements

P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

Purity

97%

>95%

95%

98%

No Data Available

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No Data Available

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Academic Data

PubChem

585096

IUPAC Traditional name

3,4-dihydro-2H-1,4-benzoxazine

IUPAC name

3,4-dihydro-2H-1,4-benzoxazine

Synonyms

3,4-Dihydro-2H-1,4-benzoxazine3,4-Dihydro-2H-1,4-benzoxazine2H-1,4-Benzoxazine, 3,4-dihydro-Benzomorpholine

CAS Number

5735-53-5

MDL Number

MFCD02181098

PubChem SID

162042478

Physical Property

Boiling Point

85°C/1mm

85 °C @ 1 mBar

85°C/1mm

Hydrophobicity(logP)

1.66

Safety Information

Storage Warning

Irritant/Keep Cold/Light Sensitive

Storage Condition

Store under N2

Risk Statements

36/37/38

Safety Statements

26-37-60

GHS Hazard statements

H315-H319-H335

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

European Hazard Symbols

Irritant (Xi)

TSCA Listed

否

GHS Precautionary statements

P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

Purity

97%

>95%

95%

98%

No Data Available

Click here to submit data

Molecule

ID:77606