HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Chloro-1-butanol
4-chlorobutan-1-ol · 4-CHLOROBUTANOL · oro-1-butanoL · 4-Chlorolbutanol · 4-Choro-1-bytanol · 4-chloro-1-butano · 4-Chlorbutan-1-ol · 4-CHLOROBUTANOL-1
Identifiers & Physical Properties
| CAS No. | 928-51-8 |
|---|---|
| Molecular formula | C4.H9.Cl.O |
| Average molar mass | 108.57 g/mol |
| Monoisotopic mass | 108.03419259 g/mol |
| SMILES | OCCCCCl |
| InChIKey | HXHGULXINZUGJX-UHFFFAOYSA-N |
| PubChem CID | 13569 |
| ChEMBL | CHEMBL2260957 |
| ChEBI | CHEBI:87310 |
| EC No. | 213-175-5 |
| DTXSID | DTXSID2061301 |
Chemical & Physical Properties
| XLogP | 0.8 |
|---|---|
| Topological polar surface area | 20.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 3 |
| Heavy atoms | 6 |
| Formal charge | 0 |
| Complexity | 23.5 |
| Chemical classes | Other Classes -> Halogenated Alcohols |
| SpringerMaterials Properties | Schoenflies notation |
| LogP (partition coefficient) | 0.85 |
| Density | 1.088 @ 20°C1.088 g/mL at 25 °C (lit.) |
| Vapor pressure | 0.35 [mmHg] |
| Physical Description | Clear colorless liquidContains <= 12% hydrochloric acid (CAS# 7647-01-0) and <= 3% tetrahydrofuran (CAS# 109-99-9)[Sigma-Aldrich MSDS] |
| Boiling point | 84-85 °C/16 mmHg (lit.) |
| Refractive index | n20/D 1.453(lit.) |
| Flash point | 97 °F |
| Storage conditions | 2-8°C |
| Solubility | Soluble in methanol, chloroform, and dimethyl sufoxide. |
| Physical state | Liquid |
| pKa (acidity coefficient) | 15.01±0.10(Predicted) |
| Color | Clear colorless to light yellow |
| BRN | 1731408 |
| InChI | InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2 |
| InChIKey | HXHGULXINZUGJX-UHFFFAOYSA-N |
| SMILES | C(O)CCCCl |
| CAS DataBase Reference | 928-51-8(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | 42EI3I5AY0 |
| NIST Chemistry Reference | 4-Chloro-1-butanol(928-51-8) |
| EPA Substance Registry System | 1-Butanol, 4-chloro- (928-51-8) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS02,GHS05,GHS07,GHS08 |
| Signal word | Warning |
| GHS hazard statements | H226-H290-H302-H315-H319-H335-H351 |
| GHS precautionary statements | P202-P210-P301+P312-P303+P361+P353-P305+P351+P338-P308+P313 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter |
| Hazard symbols | Xn,C,F |
| Risk statements (R) | 10-22-36/37/38-20/21/22-34-40 |
| Safety statements (S) | 23-24/25-36/37/39-26-16-36/37 |
| UN transport number | UN 2920 8/PG 2 |
| Water hazard class (WGK) | 3 |
| RTECS number | EL1325000 |
| Hazard Note | Harmful |
| TSCA inventory status | TSCA listed |
| Hazard class | 3.2Acute Tox. 4 OralCarc. 2Eye Irrit. 2Flam. Liq. 3Met. Corr. 1Skin Irrit. 2STOT SE 3 |
| Packing group | III |
| Customs code | 29055910 |
| Storage class | 3 - Flammable liquids |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | WarningH226 (91.7%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazards summary | Causes muscle contraction or spasticity, ulceration or bleeding from the stomach, and other liver changes in oral lethal-dose studies of mice[RTECS] Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungsHarmful by ingestionTargets the CNS, liver, and kidney[Sigma-Aldrich MSDS] See 1-Chloro-2-propanol and 2-Chloro-1-propanol. |
| Hazard Classes and Categories | Flam. Liq. 3 (91.7%) |
| Protective Action Criteria (PAC) | 1.6 [mg/m3]18 [mg/m3]110 [mg/m3] |
| Adverse effects | Dermatotoxin - Skin burns. |
| Personal protective equipment (PPE) | Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| RTECS number | EL1325000 |
| UN transport number | UN 2920 8/PG 2 |
| Customs code | 29055910 |
| Risk statements (R) | 10-22-36/37/38-20/21/22-34-40 |
| Signal word | Warning |
| GHS pictogram | GHS02,GHS05,GHS07,GHS08 |
| Hazard symbols | Xn,C,F |
| hazard_note | Harmful |
| Safety statements (S) | 23-24/25-36/37/39-26-16-36/37 |
| Hazard class | 3.2Acute Tox. 4 OralCarc. 2Eye Irrit. 2Flam. Liq. 3Met. Corr. 1Skin Irrit. 2STOT SE 3 |
| Storage class | 3 - Flammable liquids |
| Packing group | III |
| Target organs | Respiratory system |
| GHS hazard statements | H226-H290-H302-H315-H319-H335-H351 |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| GHS precautionary statements | P202-P210-P301+P312-P303+P361+P353-P305+P351+P338-P308+P313 |
Applications & Uses
Uses
Tetramethylene chlorohydrin is used inorganic synthesis.
Uses
4-Chloro-1-butanol is employed as an internal standard in the analysis of genotoxic impurities in active pharmaceutical ingredients by GC-MS technique.
Uses
4-Chloro-1-butanol was employed as an internal standard in the analysis of genotoxic impurities in active pharmaceutical ingredients by GC-MS technique.
General Description
4-Chloro-1-butanol, an alkylating agent, is one of the genotoxic impurity in active pharmaceutical ingredients. Reaction of 4-chloro-1-butanol and Reichardt′s dye has been monitored spectrophotometrically for the determination of genotoxic impurities in pharmaceuticals.