CAS 13073-28-4|3-Bromo-2-hydroxybenzonitrile|3-bromo-2-hydroxybenzonitrile|3-bromo-2-hydroxybenzonitrile|2-Bromo-6-cyanophenol|3-Bromo-2-hydroxybenzonitrile|3-溴-2-羟基苯甲腈

Molecular Formula

C₇H₄BrNO

Molecular Mass

198.01676

Exact Mass

196.94762575

InChI

InChI=1S/C7H4BrNO/c8-6-3-1-2-5(4-9)7(6)10/h1-3,10H

InChIKey

BUWXNBPLRLEXOZ-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cccc(c1O)Br

Isomeric Smiles

N#Cc1c(c(ccc1)Br)O

JChem

Acid pKa

6.756944

H Acceptors

H Donor

LogD (pH = 5.5)

2.271336

LogD (pH = 7.4)

1.5780722

Log P

2.2945292

Molar Refractivity

41.3833

Polarizability

15.661647

Polar Surface Area

44.02

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

12468680

Synonyms

3-Bromo-2-hydroxybenzonitrile2-Bromo-6-cyanophenol3-Bromo-2-hydroxybenzonitrile3-溴-2-羟基苯甲腈

IUPAC Traditional name

3-bromo-2-hydroxybenzonitrile

IUPAC name

3-bromo-2-hydroxybenzonitrile

CAS Number

MDL Number

PubChem CID

PubChem SID

Physical Property

Melting Point

118-122°C

118-122 °C

Safety Information

Storage Warning

Harmful/Light Sensitive/Store under Argon

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

MSDS Link

Download link

Risk Statements

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

GHS Hazard statements

H302

German water hazard class

GHS Signal Word

Warning

European Hazard Symbols

Harmful (Xn)

Product Information

Empirical Formula (Hill Notation)

C7H4BrNO

Purity

97%

No Data Available

Click here to submit data

No Data Available

Click here to submit data

Sigma Aldrich

697192

Packaging
1 g in glass bottle

No Data Available

Click here to submit data

Academic Data

PubChem

12468680

Synonyms

3-Bromo-2-hydroxybenzonitrile2-Bromo-6-cyanophenol3-Bromo-2-hydroxybenzonitrile3-溴-2-羟基苯甲腈

IUPAC Traditional name

3-bromo-2-hydroxybenzonitrile

IUPAC name

3-bromo-2-hydroxybenzonitrile

CAS Number

MDL Number

PubChem CID

PubChem SID

Physical Property

Melting Point

118-122°C

118-122 °C

Safety Information

Storage Warning

Harmful/Light Sensitive/Store under Argon

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

MSDS Link

Download link

Risk Statements

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

GHS Hazard statements

H302

German water hazard class

GHS Signal Word

Warning

European Hazard Symbols

Harmful (Xn)

Product Information

Empirical Formula (Hill Notation)

C7H4BrNO

Purity

97%

Sigma Aldrich

697192

Packaging
1 g in glass bottle

No Data Available

Click here to submit data

Molecule

ID:89622