3D Mol Similar

7-Bromoheptanoic acid

Iupac Name：7-bromoheptanoic acid

CAS No.: 30515-28-7

Molecular Weight：209.083

Modify Date.: 2022-11-29 12:21

Introduction:

White solid

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1. Names and Identifiers

1.1 Name: 7-Bromoheptanoic acid
1.2 Synonyms: 5-bromopentylacetate 7-Brom-heptansaeure 7-Bromoenanthic Acid 7-bromoheptanoate 7-Bromo-heptanoic acid EINECS 250-225-5 Enanthic acid, z-bromo- (4CI) Enanthic acid, ζ-bromo- Heptanoic acid, 7-bromo- Heptanoic acid,7-bromo MFCD00037800 w-Bromoheptanoic acid ω-Bromoheptanoic acid

1.3 CAS No.: 30515-28-7

1.4 CID: 121723

1.5 EINECS(EC#): 250-225-5

1.6 Molecular Formula: C7H13BrO2 (isomer)

1.7 Inchi: InChI=1S/C7H13BrO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)

1.8 InChkey: JLPQXFFMVVPIRW-UHFFFAOYSA-N

1.9 Canonical Smiles: C(CCCBr)CCC(=O)O

1.10 Isomers Smiles: C(CCCBr)CCC(=O)O

2. Properties

2.1 Density: 1.376

2.1 Melting point: 136-138oC

2.1 Boiling point: 280.7oC

2.1 Refractive index: 1.488

2.1 Flash Point: 123.6 oC

2.1 Precise Quality: 208.01000

2.1 PSA: 37.30000

2.1 logP: 2.41640

2.1 Appearance: Not Available

2.2 Chemical Properties: White solid 7-Bromoheptanoic acidSupplier

2.3 pKa: 4.76±0.10(Predicted)

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Packing Group: Ⅲ

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H290

3.1 RIDADR: UN 3261 8/PG 3

3.1 Caution Statement: P234, P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P390, P404, P405, P501

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H314 Causes severe skin burns and eye damage
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/… P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Computational chemical data

Molecular Weight: 209.083g/mol
Molecular Formula: C₇H₁₃BrO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 208.00989
Monoisotopic Mass: 208.00989
Complexity: 93.6
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 37.3
Heavy Atom Count: 10
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: AAADccBgMAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBACAABSACAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAACAAABIAAAAAQAAEAAAAAAGIyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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7-Bromoheptanoic acid