CAS 78038-42-3|SNO|(2S)-2-(4-nitrophenyl)oxirane|(S)-PARA-NITROSTYRENE OXIDE|(S)-4-Nitrostyrene oxide|(S)-2-(4-Nitrophenyl)oxirane|(S)-4-nitrostyrene oxide|(2S)-2-(4-NITROPHENYL)OXIRANE|(S)-4-Nitros...

Molecular Formula

C₈H₇NO₃

Molecular Mass

165.14608

Exact Mass

165.04259309

InChI

InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m1/s1

InChIKey

YKIUTLHCSNCTDZ-MRVPVSSYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc(cc1)[C@@H]1OC1

Isomeric Smiles

[O-][N+](=O)c1ccc(cc1)[C@H]1CO1

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.6772488

LogD (pH = 7.4)

1.6772488

Log P

1.6772488

Molar Refractivity

42.651

Polarizability

15.873907

Polar Surface Area

58.35

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.8

LOG S

-2.27

Solubility (Water)

8.85e-01 g/l

Commercial Catalog

Sigma Aldrich

75914

Synonyms

SNO(S)-PARA-NITROSTYRENE OXIDE(S)-4-Nitrostyrene oxide(S)-2-(4-Nitrophenyl)oxirane(2S)-2-(4-NITROPHENYL)OXIRANE(S)-4-Nitrostyrene oxide(S)-2-(4-Nitrophenyl)oxirane(S)-2-(4-硝基苯基)环氧乙烷(S)-4-硝基苯乙烯氧化物

IUPAC name

(2S)-2-(4-nitrophenyl)oxirane

IUPAC Traditional name

(S)-4-nitrostyrene oxide

MDL Number

MFCD09265207

CAS Number

78038-42-3

Product Information

Empirical Formula (Hill Notation)

C8H7NO3

Purity

≥98.0%

Optical Purity

enantiomeric ratio: ≥99.75:0.25 (HPLC)

Safety Information

German water hazard class

European Hazard Symbols

Harmful (Xn)

MSDS Link

Download link

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

GHS Hazard statements

H302

Risk Statements

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

GHS Signal Word

Warning

No Data Available

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No Data Available

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DrugBank

DB04782

Drug information: experimental

No Data Available

Click here to submit data

Commercial Catalog

Sigma Aldrich

75914

Synonyms

IUPAC name

(2S)-2-(4-nitrophenyl)oxirane

IUPAC Traditional name

(S)-4-nitrostyrene oxide

MDL Number

MFCD09265207

CAS Number

78038-42-3

Product Information

Empirical Formula (Hill Notation)

C8H7NO3

Purity

≥98.0%

Optical Purity

enantiomeric ratio: ≥99.75:0.25 (HPLC)

Safety Information

German water hazard class

European Hazard Symbols

Harmful (Xn)

MSDS Link

Download link

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

GHS Hazard statements

H302

Risk Statements

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

GHS Signal Word

Warning

DrugBank

DB04782

Drug information: experimental

No Data Available

Click here to submit data

Molecule

ID:4328