CAS 628-09-1 1-Propanol, 3-chloro-, acetate (HCID 12334)

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Basic information

CAS: 628-09-1
Standard SMILES: CC(=O)OCCCCl
InChIKey: KPOHQIPNNIMWRL-UHFFFAOYSA-N
Molecular formula: C5H9ClO2
Average molar mass: 136.58 g/mol
Monoisotopic mass: 136.0291072

Names & identifiers

Preferred name: 1-Propanol, 3-chloro-, acetate
IUPAC: 3-chloropropyl acetate
English name: 3-Chloropropyl acetate
Molecular formula: C5H9ClO2
Molecular weight: 136.58

Names & synonyms

3-Chloropropyl acetate628-09-11-PROPANOL, 3-CHLORO-, ACETATEBRN 1745110DTXSID802118794-02-00-00140 (Beilstein Handbook Reference)RefChem:77159DTXCID60134370613-086-5KPOHQIPNNIMWRL-UHFFFAOYSA-N3-Chloropropanol acetateacetic acid 3-chloro-propyl ester

Show more names

-Chloropropylacetate3-chloropropanolacetateLactic acid impurity 743-Chloropropylacetate,98%3-chloro-1-propanoacetateAcetate-3-propyl chloride

3-CHLORO-PROPYL ACETATE3-Chlorprop-1-ylacetat3-Chlorprop-1-ylacetat [German]1-acetoxy-3-chloropropane.gamma.-Chloropropyl acetateMFCD00001000gamma-Chloropropyl acetate3-CHLOROPROPYLACETATE

Database identifiers

CAS: 628-09-1
PubChem CID: 12334
DTXSID: DTXSID80211879
EC Number: 613-086-5
Nikkaji: J95.378D

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 8
Formal charge: 0
Complexity: 72

Experimental & physicochemical properties

Kovats Retention Index · 2 items

902；916；895；902；916；924；922

1414；1418；1419；1425

Physicochemical properties

Boiling point: 80 · 80-81 °C/30 mmHg (lit.)
Density: 1.111 g/mL · 1.111 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.429(lit.)
Flash point: 154 °F · 154 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, DMSO (Slightly), Hexanes (Sparingly), Methanol (Slightly)
form: Oil
color: Colourless
Water Solubility: Soluble in water (partly).
InChI: InChI=1S/C5H9ClO2/c1-5(7)8-4-2-3-6/h2-4H2,1H3
InChIKey: KPOHQIPNNIMWRL-UHFFFAOYSA-N
SMILES: C(OC(=O)C)CCCl

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.