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Product No: AA6422

1,1,1-Trichloro-2-methyl-2-propanol hemihydrate, purum, ≥98.0% (AT)

Name: 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate
Brand: Chempure

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CAS Number

6001-64-5

Molecular Weight

186.46

Formula

Cl3CC(CH3)2OH.0.5H2O

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IUPAC name	1,1,1-trichloro-2-methylpropan-2-ol;hydrate
canonical smiles	CC(C)(C(Cl)(Cl)Cl)O.CC(C)(C(Cl)(Cl)Cl)O.O
inchi	InChI=1S/2C4H7Cl3O.H2O/c21-3(2,8)4(5,6)7;/h28H,1-2H3;1H2
inchi key	WRWLCXJYIMRJIN-UHFFFAOYSA-N
molecular formula	C8H16Cl6O3
synonyms	6001-64-5 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate Chlorobutanol hemihydrate Chlorbutanol Hemihydrate 1,1,1-trichloro-2-methylpropan-2-ol;hydrate

Computed Properties

Molecular Weight:	372.9 g/mol
Hydrogen Bond Donor Count:	3
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	0
Exact Mass:	371.920110 g/mol
Monoisotopic Mass:	369.923061 g/mol
Topological Polar Surface Area:	41.5 Å²
Heavy Atom Count:	17
Formal Charge:	0
Complexity:	83.8
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	3
Compound Is Canonicalized:	Yes

Related Compounds

Chlorobutanol hemihydrate

CID 87883696

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Skin Irrit. 2 (67.74%) Eye Irrit. 2 (67.74%) STOT SE 3 (66.13%)
precautionary statement codes	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
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (67.74%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (67.74%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (66.13%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
hazards summary	A skin and strong eye irritant. Harmful by ingestion. Targets the CNS. See Chlorobutanol. See 1,1,1-Tribromo-2-methyl-2-propanol.

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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

Product No: AA6422

1,1,1-Trichloro-2-methyl-2-propanol hemihydrate, purum, ≥98.0% (AT)

Product No: AA6422

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

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Certificate of Analysis

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Product No: AA6422

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?