CAS 28064-81-5 3-Chloro-1-propanol (HCID 12313)

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Basic information

CAS: 28064-81-5
Standard SMILES: OCCCCl
InChIKey: LAMUXTNQCICZQX-UHFFFAOYSA-N
Molecular formula: C3H7ClO
Average molar mass: 94.54 g/mol
Monoisotopic mass: 94.01854252

Overview

3-chloropropanol-1 appears as a colorless liquid with a mild odor. Slightly denser than water. Toxic by ingestion and inhalation. Flash point 270 °F. Used to make plastics, resins and other chemicals.

Names & identifiers

Preferred name: 3-Chloro-1-propanol
IUPAC: 3-chloropropan-1-ol
English name: CHLOROPROPANOL, MIXED ISOMERS
Molecular formula: C3H7ClO
Molecular weight: 94.54

Names & synonyms

3-CHLORO-1-PROPANOL3-Chloropropan-1-ol627-30-5Trimethylene chlorohydrin1-Propanol, 3-chloro-1-Chloro-3-hydroxypropaneDTXSID9024809NSC-60190DTXCID604809148011U61GRefChem:499643210-992-9

Show more names

Propanol, chloro-CHLOROPROPANOL, MIXED ISOMERS

3-Chloropropanol3-chloro-propan-1-ol3-Chloro-l-propanol3-Chlorpropan-1-ol1-Chloro-3-propanolMFCD00002943NSC 601903-Chloropropanol-1

Database identifiers

CAS: 28064-81-5、627-30-5
PubChem CID: 12313
DTXSID: DTXSID9024809
ChEMBL: CHEMBL1230102
UNII: 148011U61G
EC Number: 210-992-9
Nikkaji: J3.014G

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 5
Formal charge: 0
Complexity: 16.4

Experimental & physicochemical properties

Chemical Classes · 2 items

Other Classes -> Halogenated Alcohols

Flammable agents - 2nd degree

SpringerMaterials PropertiesCoriolis coupling

Density · 2 items

1.13 to 1.15 at 68 °F (NTP, 1992)

1.309 @ 20°C

Solubility50 to 100 mg/mL at 73 °F (NTP, 1992)

Flash Point164 °F (NTP, 1992)

Boiling Point · 2 items

320 to 329 °F at 760 mmHg (NTP, 1992)

165 °C @760 [mm Hg]

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 38.6% (59 of 153) of reports.

Warning

H302 (22.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 153 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 4 items

Chemical: 1-Propanol, 3-chloro-

Status: Active Update: 20-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22321

3-Chloro-1-propanol: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelPoison

Fire Hazards · 2 items

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

· Combustible material: may burn but does not ignite readily.

Health Hazards · 2 items

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

· TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death.

Hazards Summary · 1 item

Causes muscle contraction or spasticity, ulceration of the stomach, and other liver changes in oral lethal-dose studies of mice; [RTECS] May cause skin, eye, and nasal irritation; Other symptoms may include vomiting, giddiness, dizziness, incoordination, visual disturbances, and coma; May be absorbed through skin; [NTP] An irritant; Harmful by ingestion; [Alfa Aesar MSDS] See 1-Chloro-2-propanol.

Chemistry & industry

Uses & manufacturing

UsesUsed to make plastics, resins, and other chemicals; [CAMEO] Used as an intermediate in organic synthesis; [NTP] An inhibitor of triosephosphate isomerase and glyceraldehyde 3-phosphate dehydrogenase. [ChemIDplus]

General Manufacturing Information1-Propanol, 3-chloro-: ACTIVE

Applications · 1 item

General DescriptionA colorless liquid with a mild odor. Boils at 261.5°F. Flash point 125°F. Density 1.11 g / cm3. Toxic upon prolonged exposure to low concentrations of the vapor or to short exposure to high concentrations of the vapor by inhalation. Used in the manufacture of various organic chemicals.