3-(Chlorosulfonyl)-4-(propan-2-yl)benzoic acid

HCID 309510

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Basic information

CAS: 59815-29-1
Standard SMILES: CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)Cl
InChIKey: KSRCCOHUNHPILB-UHFFFAOYSA-N
Molecular formula: C10H11ClO4S
Average molar mass: 262.71 g/mol
Monoisotopic mass: 262.0066577

Names & identifiers

Preferred name: 3-(Chlorosulfonyl)-4-(propan-2-yl)benzoic acid
IUPAC: 3-chlorosulfonyl-4-propan-2-ylbenzoic acid
English name: 3-Chlorosulfonyl-4-isopropylbenzoicacid
Molecular formula: C10H11ClO4S
Molecular weight: 262.71

Names & synonyms

3-(chlorosulfonyl)-4-(propan-2-yl)benzoic acidRefChem:494707672-351-359815-29-13-Chlorosulfonyl-4-isopropyl-benzoic acid3-(chlorosulfonyl)-4-isopropylbenzoic acid3-chlorosulfonyl-4-propan-2-ylbenzoic acid3-Chlorosulfonyl-4-isopropylbenzoicacidMFCD034263823-Chlorosulfonyl-4-isopropyl-benzoicacidNSC211802SCHEMBL3971731

Show more names

(3-Chlorosulfonyl-4-isopropylbenzoicacid0Benzoic acid, 3-(chlorosulfonyl)-4-(1-methylethyl)-

SCHEMBL31587739DTXSID50309333KSRCCOHUNHPILB-UHFFFAOYSA-NAKOS000127896NSC-2118023-Chlorosulfonyl-4iso-propylbenzoic acid3-(chlorosulfonyl)-4-isopropylbenzoicacid3-Chlorosulfonyl-4-iso-propylbenzoic acid

Database identifiers

CAS: 59815-29-1
PubChem CID: 309510
DTXSID: DTXSID50309333
EC Number: 672-351-3

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 79.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 358

Physicochemical properties

storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Corr. 1B (50%)；Skin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314
Precautionary statements: P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310