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o-Toluoyl chloride structure
o-Toluoyl chloride structure

o-Toluoyl chloride

Iupac Name:2-methylbenzoyl chloride
CAS No.:933-88-0
Molecular Weight:154.593
1. Names and Identifiers
1.1 Name
o-Toluoyl chloride
1.2 Synonyms

[5-nitro-1-(phenylmethyl)-2-benzimidazolyl]methanol 2-methyl-benzoylchlorid 2-TOLUOYL CHLORIDE o-Toluic acid chloride o-Toluoyl chlori o-Toluoyl chloride 99% o-Toluoyl chloride, 2-(Chlorocarbonyl)toluene o-Toluoyl chloride, 99% 5GR

1.3 CAS No.
933-88-0
1.4 CID
70276
1.5 EINECS(EC#)
213-273-8
1.6 Molecular Formula
C8H7ClO (isomer)
1.7 Inchi
InChI=1S/C8H7ClO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
1.8 InChkey
GPZXFICWCMCQPF-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1=CC=CC=C1C(=O)Cl
1.10 Isomers Smiles
CC1=CC=CC=C1C(=O)Cl
2. 3D Conformer
3. Properties
3.1 Density
1.185
3.2 Melting Point
-18
3.3 Boiling Point
88-90℃ (12 torr)
3.4 Refractive Index
1.554-1.556
3.5 Flash Point
76℃
3.6 Appearance
light yellow clear liquid.
3.7 Chemical Properties
clear pale yellow to yellow to faintly pink liquid o-Toluoyl chloride Preparation Products And Raw materials Raw materials
3.8 Color/Form
Clear pale yellow to yellow to faintly pink
3.9 Solubility
Decomposes in water
3.10 Stability
Stable under normal temperatures and pressures. Moisture sensitive.
3.11 StorageTemp
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Corrosives area. Store protected from moisture.
3.12 Water solubility
Reacts with water.
4. Use and Manufacturing
4.1 GHS Classification
Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 27 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H335 (85.19%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.

Precautionary Statement Codes
P260, P261, P264, P271, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P363, P403+P233, P405, and P501
5. Safety and Handling
5.1 Hazard Codes
C
5.1 Risk Statements
R34
5.2 Safety Statements
S24/25
5.3 HazardClass
8
5.3 PackingGroup
II
5.4 Transport
UN 3265 8
5.5 Safety
Hazard Codes:C
Risk Statements:34-36/37
34:Causes burns
36/37:Irritating to eyes and respiratory system
Safety Statements:23-26-27-36/37/39-45-24/25
23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
27:Take off immediately all contaminated clothing
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
24/25:Avoid contact with skin and eyes
RIDADR:UN 3265 8/PG 2
WGK Germany:3
HazardClass:8
PackingGroup:II
Hazard Note:Corrosive/Moisture Sensitive
HS Code:29163900
5.6 Sensitive
Moisture Sensitive
5.7 Specification

clear pale yellow to yellow to faintly pink liquid
Safety Statements:23-26-27-36/37/39-45-24/25
23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
27:Take off immediately all contaminated clothing
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
24/25:Avoid contact with skin and eyes
6. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

10. Computational chemical data
  • Molecular Weight:154.593g/mol
  • Molecular Formula:C8H7ClO
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.4
  • Exact Mass:154.019
  • Monoisotopic Mass:154.019
  • Complexity:133
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBwIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAKAmAAyAIAAAACI AmBaAAACAAAkAAAIiAEAAsgIIDKBFRCAIQAggAAIiYcIiICOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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