3-Chloro-o-cresol

HCID 14856CAS 3260-87-5

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Basic information

Standard SMILES: Cc1c(O)cccc1Cl
InChIKey: WADQOGCINABPRT-UHFFFAOYSA-N
Molecular formula: C7H7ClO
Average molar mass: 142.58 g/mol
Monoisotopic mass: 142.01854252

Names & identifiers

Preferred name: 3-Chloro-o-cresol
IUPAC: 3-chloro-2-methylphenol
English name: 3-Chloro-2-methylphenol
Molecular formula: C7H7ClO
Molecular weight: 142.58

Names & synonyms

3-Chloro-2-methylphenol3-Chloro-o-cresol2-Chloro-6-hydroxytoluenePhenol, 3-chloro-2-methyl-o-Cresol, 3-chloro-NSC 74916EINECS 221-861-0DTXSID80186295RefChem:93495o-Cresol, 3-chloro-(8CI)DTXCID90108786Phenol, 3-chloro-2-methyl-(9CI)

Show more names

3-Chloro-2-methylphenol 98%3-Chloro-2-methylphenol CAS NO.3260-87-52-Chloro-6-hydroxytoluene, 3-Chloro-o-cresol

221-861-03260-87-5MFCD00079738Chlor-o-kresol3-Chloro-2-methyl-phenolCL8480AKOS009327541PS-3842

Database identifiers

CAS: 3260-87-5
PubChem CID: 14856
DTXSID: DTXSID80186295
EC Number: 221-861-0
Nikkaji: J141.557C

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 94.9

Experimental & physicochemical properties

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Physicochemical properties

Melting point: 86 °C · 86 °C
Boiling point: 225 °C · 225 °C
Density: 1.1104 · 1.1104 (rough estimate)
refractive index: 1.5449 · 1.5449 (estimate)
storage temp.: Inert atmosphere,Room Temperature
form: powder
pka: 9.35 · 9.35±0.10(Predicted)
color: Brown
Sensitive: Stench
InChI: 1S/C7H7ClO/c1-5-6(8)3-2-4-7(5)9/h2-4,9H,1H3
InChIKey: WADQOGCINABPRT-UHFFFAOYSA-N
SMILES: Cc1c(O)cccc1Cl
CAS DataBase Reference: 3260 · 3260-87-5(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 21 · 21/22-41-43-50-38-36
Safety Statements: 26 · 26-36/37/39-28
RIDADR: 3437 · 3437
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT, IRRITANT-HARMFUL
HS Code: 29081990 · 29081990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.