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Home> Encyclopedia >Organic Intermediate>Pharmaceutical Intermediates>Organic Intermediates
7-Bromo-1-tetralone structure
7-Bromo-1-tetralone structure

7-Bromo-1-tetralone

Iupac Name:7-bromo-3,4-dihydro-2H-naphthalen-1-one
CAS No.: 32281-97-3
Molecular Weight:225.085
Modify Date.: 2022-11-23 23:16
Introduction:

White to yellow to tan powder or crystal

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1. Names and Identifiers
1.1 Name
7-Bromo-1-tetralone
1.2 Synonyms

7-bromo-1-tetralin-one 7-BROMO-1-TETRALONE 7-BROMO-3,4-DIHYDRO-1(2H)-NAPHTHALENONE 7-BROMO-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONE 7-Bromo-3,4-dihydro-2H-phthalen-1-one 7-BROMO-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE 7-BROMOTETRALONE NSC 74917

1.3 CAS No.
32281-97-3
1.4 CID
252731
1.5 Molecular Formula
C10H9BrO (isomer)
1.6 Inchi
InChI=1S/C10H9BrO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3H2
1.7 InChIkey
YGVDCGFUUUJCDF-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC2=C(C=C(C=C2)Br)C(=O)C1
1.9 Isomers Smiles
C1CC2=C(C=C(C=C2)Br)C(=O)C1
2. Properties
2.1 Density
1.511
2.1 Melting point
78 °C
2.1 Boiling point
311.9 °C at 760 mmHg
2.1 Refractive index
1.598
2.1 Flash Point
103.5 °C
2.1 Precise Quality
223.98400
2.1 PSA
17.07000
2.1 logP
2.96810
2.1 Λmax
305nm(EtOH)(lit.)
2.2 Appearance
beige solid
2.3 Storage
Ambient temperatures.
2.4 Chemical Properties
White to yellow to tan powder or crystal 7-Bromo-1-tetraloneSupplier
3. Safety and Handling
3.1 Hazard Codes
Xi
3.1 Risk Statements
R36/37/38
3.1 Safety Statements
26-36/37/39
3.1 Hazard Class
IRRITANT
3.1 Hazard Declaration
H302
3.1 RIDADR
NONH for all modes of transport
3.1 Caution Statement
P264, P270, P301+P312, P330, P501
3.1 WGK Germany
2
3.1 Specification

The 7-Bromo-3,4-dihydro-1(2h)-naphthalenone is a kind of benzocycles with the formula C10H9BrO. The IUPAC name of this product is 7-bromo-3,4-dihydro-2H-naphthalen-1-one. With the CAS registry number 32281-97-3, it is also named as 1(2H)-Naphthalenone, 7-bromo-3,4-dihydro-; 7-Bromo-1-tetralone. Thic chemical is yellow solid which is used as pharmaceutical intermediates. It must be stored in cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.52; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)Index of Refraction: 1.598; (6)Molar Refractivity: 50.85 cm3; (7)Molar Volume: 148.9 cm3; (8)Polarizability: 20.16×10-24 cm3; (9)Surface Tension: 46.4 dyne/cm; (10)Enthalpy of Vaporization: 55.28 kJ/mol; (11)Vapour Pressure: 0.000548 mmHg at 25°C; (12)XLogP3-AA: 2.7; (13)Tautomer Count: 2; (14)Exact Mass: 223.983678; (15)MonoIsotopic Mass: 223.983678; (16)Topological Polar Surface Area: 17.1; (17)Heavy Atom Count: 12; (18)Complexity: 190.

When you are using this chemical, please be cautious about it as the following. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1.SMILES: Brc2ccc1c(C(=O)CCC1)c2;
2.InChI: InChI=1/C10H9BrO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3H2;
3.InChIKey: YGVDCGFUUUJCDF-UHFFFAOYAP.

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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Computational chemical data
  • Molecular Weight: 225.085g/mol
  • Molecular Formula: C10H9BrO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.7
  • Exact Mass: 223.98368
  • Monoisotopic Mass: 223.98368
  • Complexity: 190
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 17.1
  • Heavy Atom Count: 12
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBwIAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGgBAAAABrASAmAAwAIAAAACIAqBSAAACAAAkAAQIiAEAAOgIIDKAFRCAIQAggAAIi5cIiICOggAAEAAQAAAEAAAgACAAAAAAAAAAAA==
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