4-tert-Butylthiobenzamide

CAT: 0286-B30865-01Size: 1 gDry Ice: NoHazardous: Yes

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CAT#:0286-B30865-01Size:1 g

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CAS Number

57774-77-3

UN Code

UN2811

Pictogram

06 - Acute Toxicity

UDF Signal Word

Danger

MDL Number

MFCD00052485

Hazard Statement

H301 Toxic if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H331 Toxic if inhaled; H335 May cause respiratory irritation.

DOT Name

Toxic Solids, Organic, N.O.S.

DOT Classification

Class 6.1

Packaging Group

PGII

Precautions

P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P264 Wash skin thoroughly after handling; P270 Do not eat, drink, or smoke when using this product; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

4-tert-Butylbenzene-1-carbothioamide

CAS Number	57774-77-3
PubChem CID	2734817
IUPAC Name	4-tert-butylbenzenecarbothioamide
Molecular Formula	C11H15NS
Molecular Weight	193.31
XLogP	3.1
Topological Polar Surface Area	58.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	185

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=S)N

InChI

InChI=1S/C11H15NS/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)

InChIKey

HZODWYBXBKXJLB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 57774-77-3

CID: 2734817

Formula: C11H15NS

MW: 193.31

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	193.31
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	193.09252066
Monoisotopic Mass	193.09252066
Topological Polar Surface Area	58.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	185
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	1
Compound Is Canonicalized	Yes

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4-tert-Butylthiobenzamide

Chemical Information

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