CAS 3125-64-2 3-Methoxyphenyl isothiocyanate (HCID 137832)

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Basic information

CAS: 3125-64-2
Standard SMILES: COc1cccc(N=C=S)c1
InChIKey: WHBYCPUKGYEYFU-UHFFFAOYSA-N
Molecular formula: C8H7NOS
Average molar mass: 165.21 g/mol
Monoisotopic mass: 165.02483484

Names & identifiers

Preferred name: 3-Methoxyphenyl isothiocyanate
IUPAC: 1-isothiocyanato-3-methoxybenzene
English name: 3-METHOXYPHENYL ISOTHIOCYANATE
Molecular formula: C8H7NOS
Molecular weight: 165.21

Names & synonyms

3-Methoxyphenyl isothiocyanate3125-64-21-Isothiocyanato-3-methoxybenzeneDTXSID10185175RefChem:503276DTXCID20107666627-888-83-Methoxyphenylisothiocyanate1-isothiocyanato-3-methoxy-benzeneMFCD00040335SCHEMBL235583-methoxy-phenyl isothiocyanate

Show more names

AKOS B0163393-Methoxyphenyl isothiocyate, 99%3-Methoxyphenyl isothiocyanate 98%3-Methoxyphenyl isothiocyanate,98%Benzene, 1-isothiocyanato-3-methoxy-3-Methoxyphenylisothiocyanate , 97+%

HMS1782D201-Isothiocyanato-3-methoxybenzene #3-Methoxyphenyl isothiocyanate, 98%SY009412D95713m-Anisyl isothiocyanateA820771m-methoxyphenyl isothiocyanate

Database identifiers

CAS: 3125-64-2
PubChem CID: 137832
DTXSID: DTXSID10185175
EC Number: 627-888-8
Nikkaji: J265.500D

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 53.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 165

Experimental & physicochemical properties

LogP3.68

Physicochemical properties

Boiling point: 129 °C/11 · 129 °C/11 mmHg (lit.)
Density: 1.179 g/mL · 1.179 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.64(lit.)
Flash point: 230 °F · >230 °F
Specific Gravity: 1.179 · 1.179
Water Solubility: 44.61 mg/L · 44.61mg/L(25 ºC)
Sensitive: Moisture Sensitive
BRN: 775987 · 775987
CAS DataBase Reference: 3125 · 3125-64-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H317

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (89.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P270, P271, P272, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (89.4%)

Safety data

wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29309090
risk_code: 22-43
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn
safety_code: 36/37
hazard_class: 8
packing_group: III
Hazard statements: H301-H317
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P280-P301+P310+P330-P302+P352

Chemistry & industry

Applications

Uses3-Methoxyphenyl isothiocyanate may be used in the synthesis of the following:2-[(3-methoxyphenyl)amino]naphtho[2,1-b]furo-5H-[3,2-d][1,3,4]thiadiazolo[3,2-a]pyrimidin-5-oneN-2 pyridyl-N′-3-methoxyphenylthioureasacylthiosemicarbazides

General Description3-Methoxyphenyl isothiocyanate, also referred as m-methoxyphenyl isothiocyanate, is an iosthiocyanate derivative.