6-Chlorohexanoic acid
Basic information
- CAS
4224-62-8- Standard SMILES
O=C(O)CCCCCCl- InChIKey
XWWKSLXUVZVGSP-UHFFFAOYSA-N- Molecular formula
- C6H11ClO2
- Average molar mass
- 150.6 g/mol
- Monoisotopic mass
- 150.0447573
Names & identifiers
- Preferred name
- 6-Chlorohexanoic acid
- IUPAC
- 6-chlorohexanoic acid
- English name
- 6-Chlorohexanoic acid
- Molecular formula
- C6H11ClO2
- Molecular weight
- 150.6
Names & synonyms
6-Chlorohexanoic acid4224-62-86-Chlorocaproic acidHEXANOIC ACID, 6-CHLORO-UNII-NWA54WK4TFBRN 1749733NWA54WK4TF4-02-00-00936 (Beilstein Handbook Reference)XWWKSLXUVZVGSP-UHFFFAOYSA-.EPSILON.-CHLOROCAPROIC ACIDDTXSID50195076EC 700-529-3
Show more names
orohexanoic AcidChlorohexanoicacid6-chloro-hexanoicaci6-CHLORO-N-CAPROIC ACID6-Chlorohexanoic Acid >epsilon-Chlorocaproic acid
RefChem:104435EPSILON-CHLOROCAPROIC ACIDDTXCID60117567700-529-3InChI=1/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)6-Chloro-N-Hexanoic AcidMFCD000611036-Chlorohexanoicacid
Database identifiers
- CAS
4224-62-8- PubChem CID
- 20209
- DTXSID
DTXSID50195076- UNII
- NWA54WK4TF
- EC Number
- 700-529-3
- Nikkaji
- J49.409G
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 83.1
Physicochemical properties
- Melting point
- 26 °C · 26°C
- Boiling point
- 138 · 138-140℃ (10 Torr)
- Density
- 1.132 g/cm3 · 1.1320 g/cm3
- refractive index
- 1.468 · 1.4680 (589.3 nm 20℃)
- Flash point
- 26 °C · 26 °C
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Soluble), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- powder to lump to clear liquid
- pka
- 4.73 · 4.73±0.10(Predicted)
- color
- White or Colorless to Light yellow
- InChI
- InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)
- InChIKey
- XWWKSLXUVZVGSP-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CCCCCCl
- CAS DataBase Reference
- 4224 · 4224-62-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
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
H290 (40%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 6-Chlorohexanoic acid (EC: 700-529-3)
Hazard Classes and CategoriesMet. Corr. 1 (40%)
Safety data
- rtecs
- MO7000000
- ridadr
- 3265
- hs_code
- 2915907098
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- Ⅲ
- Hazard statements
- H290-H314
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Chemistry & industry
Applications
Uses6-Chlorohexanoic Acid is used as the starting material in the synthesis of 2,6-Dichloro-N-(2,6-dimethylphenyl)hexanamide (D434225)
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
7 records
Compound notes
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