3-Chlorobenzyl chloride
- Iupac Name：1-chloro-3-(chloromethyl)benzene
- CAS No.: 620-20-2
- Molecular Weight：161.03
- Modify Date.: 2022-11-29 06:46
- Introduction:
3-Chlorobenzyl chloride, with the chemical formula C7H6Cl2 and CAS registry number 620-20-2, is a compound known for its applications in various chemical processes. This colorless liquid, also referred to as benzyl chloride, is characterized by its chlorine functional group. It is commonly used as a reagent in organic synthesis, offering a versatile platform for the introduction of the benzyl group into different molecules. 3-Chlorobenzyl chloride is also used in the production of pharmaceuticals, dyes, and fragrances. It is important to handle this compound with caution as it is toxic and can cause irritation to the skin, eyes, and respiratory system. Overall, 3-Chlorobenzyl chloride plays a significant role in the field of chemistry and its applications continue to expand.
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1. Names and Identifiers
- 1.1 Name
- 3-Chlorobenzyl chloride
- 1.2 Synonyms
1-Chloro-3-(chloromethyl)benzene 1-chloro-3-(chloromethyl)-benzene alpha,3-Dichlorotoluene Benzene, 1-chloro-3-(chloromethyl)- m,α-Dichlorotoluene m-Chlorobenzyl chloride m-Chlorophenylmethyl chloride NSC 76577 Toluene, m,α-dichloro- α,3-Dichlorotoluene α,m-Dichlorotoluene
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- 1.3 CAS No.
- 620-20-2
- 1.4 CID
- 12103
- 1.5 EINECS(EC#)
- 210-629-4
- 1.6 Molecular Formula
- C7H6Cl2 (isomer)
- 1.7 Inchi
- InChI=1S/C7H6Cl2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
- 1.8 InChIkey
- DDGRAFHHXYIQQR-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC(=CC(=C1)Cl)CCl
- 1.10 Isomers Smiles
- C1=CC(=CC(=C1)Cl)CCl
2. Properties
- 2.1 Density
- 1.27 g/mL at 25 °C(lit.)
- 2.1 Melting point
- 3.27°C (estimate)
- 2.1 Boiling point
- 215-216 °C(lit.)
- 2.1 Refractive index
- n20/D 1.555(lit.)
- 2.1 Flash Point
- 210 °F
- 2.1 PSA
- 0.00000
- 2.1 logP
- 3.07880
- 2.1 Appearance
- clear liquid
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- Colorless to light yellow liqui 3-Chlorobenzyl chloride Preparation Products And Raw materials Preparation Products
- 2.4 Water Solubility
- practically insoluble in water
- 2.5 Stability
- Stable at room temperature in closed containers under normal storage and handling conditions.
- 2.6 StorageTemp
- Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.
3. Safety and Handling
- 3.1 Hazard Codes
- C,N,Xn
- 3.1 Risk Statements
- 34-51/53-43-36-20/21/22
- 3.1 Safety Statements
- 26-36/37/39-45-61-14C
- 3.1 Packing Group
- III
- 3.1 Hazard Class
- 6.1
- 3.1 Hazard Declaration
- H314
- 3.1 RIDADR
- UN 2235 6.1/PG 3
- 3.1 Caution Statement
- P280-P305 + P351 + P338-P310
- 3.1 WGK Germany
- 3
- 3.1 Safety
- Hazard Codes:C,N,Xn
Risk Statements:34-51/53-43-36-20/21/22
34:Causes burns
51/53:Toxic to aquatic organisms, may cause long-term adverse
effects in the aquatic environment
43:May cause sensitization by skin contact
36:Irritating to the eyes
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
Safety Statements:26-36/37/39-45-61-14C
26:In case of contact with eyes, rinse immediately with plenty
of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face
protection
45:In case of accident or if you feel unwell, seek medical
advice immediately (show label where possible)
61:Avoid release to the environment. Refer to special instructions
safety data sheet
RIDADR:UN 2235 6.1/PG 3
WGK Germany:3
HazardClass:6.1
PackingGroup:III
Hazard Note:Corrosive/Lachrymatory
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- 3.2 Sensitive
- Lachrymatory
- 3.3 Specification
-
Colorless to light yellow liqui
Safety Statements:26-36/37/39-45-61-14C
26:In case of contact with eyes, rinse immediately with plenty
of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face
protection
45:In case of accident or if you feel unwell, seek medical
advice immediately (show label where possible)
61:Avoid release to the environment. Refer to special instructions
safety data sheet
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/\u2026 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
6. Synthesis Route
620-20-2Total: 6 Synthesis Route
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Literatures:
Ding, Rui; He, Yong; Wang, Xiao; Xu, Jingli; Chen, Yurong; Feng, Man; Qi, Chuanmin Molecules, 2011 , vol. 16, # 7 p. 5665 - 5673
Yield: ~30%
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8. Other Information
- 8.0 Manufacturing Info
- Benzene, 1-chloro-3-(chloromethyl)-: ACTIVE
9. Computational chemical data
- Molecular Weight: 161.03g/mol
- Molecular Formula: C7H6Cl2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 159.9846556
- Monoisotopic Mass: 159.9846556
- Complexity: 83
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Topological Polar Surface Area: 0
- 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: AAADcYBgAAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAIAAAAADAOAGGAwAIAAAACAAiBCAAACAAAgBQAIiAAAAogIICKBExCAIAAggAAIiAcAgAAOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==
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11. Realated Product Infomation
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