3-Methyladipoyl chloride
Basic information
- CAS
44987-62-4- Standard SMILES
CC(CCC(=O)Cl)CC(=O)Cl- InChIKey
YDDUPABDRNKFDU-UHFFFAOYSA-N- Molecular formula
- C7H10Cl2O2
- Average molar mass
- 197.06 g/mol
- Monoisotopic mass
- 196.0057849
Names & identifiers
- Preferred name
- 3-Methyladipoyl chloride
- IUPAC
- 3-methylhexanedioyl dichloride
- English name
- 3-Methyladipoyl chloride
- Molecular formula
- C7H10Cl2O2
- Molecular weight
- 197.06
Names & synonyms
3-Methyladipoyl chloride44987-62-4DTXSID00337646RefChem:94826DTXCID30288733625-980-2YDDUPABDRNKFDU-UHFFFAOYSA-N3-Methylhexanedioyl dichloridess-Methyl-adipinsaurechloridSCHEMBL22299613-Methyladipoyl chloride, 97%3-Methylhexanedioyl dichloride #
Show more names
3-Methyladipoyl dichloride3-Methyladipic acid dichloride3-methyl-hexanedioyl dichlorideHexanedioyl dichloride, 3-methyl-3-Methylhexanedioic acid dichloride3-METHYLADIPOYL CHLORIDE ISO 9001：2015 REACH
AKOS015916671DB-051258
Database identifiers
- CAS
44987-62-4- PubChem CID
- 543802
- DTXSID
DTXSID00337646- EC Number
- 625-980-2
- Nikkaji
- J236.231G
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Boiling point
- 117 · 117-119 °C/10 mmHg (lit.)
- Density
- 1.217 g/mL · 1.217 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.472(lit.)
- Flash point
- 230 °F · >230 °F
- InChI
- 1S/C7H10Cl2O2/c1-5(4-7(9)11)2-3-6(8)10/h5H,2-4H2,1H3
- InChIKey
- YDDUPABDRNKFDU-UHFFFAOYSA-N
- SMILES
- CC(CCC(Cl)=O)CC(Cl)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 314 · H314-H335
- Precautionary statements
- 261 · P261-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- risk_code
- 34-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H314-H335
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1BSTOT SE 3
Chemistry & industry
Applications
Uses3-Methyladipoyl chloride has been used in the preparation of :polyester hydrochloridespolyamides, having potential non-linear optical characteristics
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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