7-Bromo-1-heptanol
- Iupac Name：7-bromoheptan-1-ol
- CAS No.: 10160-24-4
- Molecular Weight：195.0974
- Modify Date.: 2022-11-23 21:52
- Introduction:
Colorless liquid
View more+
1. Names and Identifiers
- 1.1 Name
- 7-Bromo-1-heptanol
- 1.2 Synonyms
1-Heptanol, 7-bromo- 7-Bromoheptanol
- 1.3 CAS No.
- 10160-24-4
- 1.4 CID
- 66284
- 1.5 Molecular Formula
- C7H15BrO (isomer)
- 1.6 Inchi
- InChI=1S/C7H15BrO/c8-6-4-2-1-3-5-7-9/h9H,1-7H2
- 1.7 InChkey
- MMXRRNUXCHUHOE-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C(CCCO)CCCBr
- 1.9 Isomers Smiles
- C(CCCO)CCCBr
2. Properties
- 2.1 Density
- 1.269
- 2.1 Boiling point
- 111-112 oC (4 mmHg)，231.8 °C at 760 mmHg
- 2.1 Refractive index
- 1.482
- 2.1 Flash Point
- >110 oC
- 2.1 Precise Quality
- 194.03100
- 2.1 PSA
- 20.23000
- 2.1 logP
- 2.32410
- 2.1 Appearance
- COLORLESS TO YELLOW LIQUID
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- Colorless liquid 7-Bromo-1-heptanolSupplier
- 2.4 pKa
- 15.18±0.10(Predicted)
- 2.5 Water Solubility
- Slightly soluble in water.
- 2.6 StorageTemp
- Freezer
3. Use and Manufacturing
- 3.1 Methods of Manufacturing
- In a 50-liter glass reactor equipped with a stirring and thermometer, 4860 g of 40percent hydrobromic acid, 2110 g of concentrated sulfuric acid, 25000 ml of toluene, 2710 g of 1, 7-heptanediol were added, stirring was started, and the temperature was increased to reflux for 26 hours.Sampling material without remaining, stop the reaction, stratification, the aqueous layer was extracted once with 5000ml of toluene, the combined organic layers were washed once with 5000ml saturated saline, and then washed with saturated sodium bicarbonate solution to neutrality, separated into aqueous layers, organic The solvent was removed from the layer to obtain 3780 g of crude 7-bromo-1-heptanol, and the crude product of 7-bromo-1-heptanol was subjected to high vacuum distillation. The temperature of the oil bath was 110° C. and the degree of vacuum was 42 Pa.The collection temperature is 74° C. to obtain 3520 g of 7-bromo-1-heptanol.Content 99.4percent, yield 88percent.Example 3 7- bromoheptane-l-olStep I.
4. Safety and Handling
- 4.1 Hazard Codes
- Xi
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- S26;S36
- 4.1 Hazard Declaration
- H315-H319-H335
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 Caution Statement
- P261-P305 + P351 + P338
- 4.1 WGK Germany
- 3
- 4.1 Safety
-
Hazard Codes: Xi.gif)
Risk Statements:
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements:
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
- 4.2 Specification
-
7-Bromo-1-heptanol (10160-24-4),which also can be called for 1-Heptanol, 7-bromo- , is Bromoalkanols.The structure of 7-Bromo-1-heptanol (10160-24-4) is:
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Skin irritation, Category 2
Eye irritation, Category 2
Specific target organ toxicity \u2013 single exposure, Category 3
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. |
| Response | P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. |
| Storage | P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up. |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Other Information
- 7.0 Usage
- 7-Bromo-1-heptanol was used in the synthesis of (9Z,12E)-[1-13C]-octadeca-9,12-dienoic acid and(9Z,12Z,15E)-[1-13C]-octadeca-9,12,15-trienoic acid. It can be used to prepare N-substituted [(carboxymethyl)phenoxy]ethyl benzoxazinones as PPARγ agonists and antidiabetic (type 2) agents. It can also be used to prepare thiochroman and chroman derivatives as pure antiestrogens.
- 7.1 Chemical Properties
- Colorless liquid
- 7.2 Storage Conditions
- In a 50-liter glass reactor equipped with a stirring and thermometer, 4860 g of 40percent hydrobromic acid, 2110 g of concentrated sulfuric acid, 25000 ml of toluene, 2710 g of 1, 7-heptanediol were added, stirring was started, and the temperature was increased to reflux for 26 hours.Sampling material without remaining, stop the reaction, stratification, the aqueous layer was extracted once with 5000ml of toluene, the combined organic layers were washed once with 5000ml saturated saline, and then washed with saturated sodium bicarbonate solution to neutrality, separated into aqueous layers, organic The solvent was removed from the layer to obtain 3780 g of crude 7-bromo-1-heptanol, and the crude product of 7-bromo-1-heptanol was subjected to high vacuum distillation. The temperature of the oil bath was 110° C. and the degree of vacuum was 42 Pa.The collection temperature is 74° C. to obtain 3520 g of 7-bromo-1-heptanol.Content 99.4percent, yield 88percent.Example 3 7- bromoheptane-l-olStep I.
- 7.3 Manufacturing Info
- 1-Heptanol, 7-bromo-: INACTIVE
8. Computational chemical data
- Molecular Weight: 195.0974g/mol
- Molecular Formula: C7H15BrO
- Compound Is Canonicalized: True
- XLogP3-AA: 2.3
- Exact Mass: 194.03063
- Monoisotopic Mass: 194.03063
- Complexity: 48.2
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 20.2
- Heavy Atom Count: 9
- 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: AAADccBgIAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBACAABSACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAACAAEAIAAAAAQAAEAAAAAAGAwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9. Recommended Suppliers
-
- Products:API,fine chemical&its intermediates,biological chemistry
- Tel:0086-27-59207850
- Email:info@fortunachem.com
-
- Products:Chemical products
- Tel:86-571-88938639
- Email:sales-gc@dycnchem.com
-
- Products:bulk commodities, lab agents, intermediates & fragments, special chemicals, agro-chemicals, APIs, natural ingredients
- Tel:86-25-83697070
- Email:sales@chemlin.com.cn
-
- Products:Chlorodimethylsilane;1,1,3,3-tetramethyldisiloxane
- Tel:0086-531-58773055
-
- Products:Pharmaceutical Intermediate, API, Botanical Extract
- Tel:86-311-66600578
10. Realated Product Infomation
skype
-113YR
